OpenMD  2.5
Molecular Dynamics in the Open
gengetopt_args_info Struct Reference

Where the command line options are stored. More...

#include <Dump2XYZCmd.hpp>

Public Attributes

const char * help_help
 Print help and exit help description. More...
 
const char * version_help
 Print version and exit help description. More...
 
char * input_arg
 input dump file. More...
 
char * input_orig
 input dump file original value given at command line. More...
 
const char * input_help
 input dump file help description. More...
 
char * output_arg
 output file name. More...
 
char * output_orig
 output file name original value given at command line. More...
 
const char * output_help
 output file name help description. More...
 
int frame_arg
 print every n frame (default='1'). More...
 
char * frame_orig
 print every n frame original value given at command line. More...
 
const char * frame_help
 print every n frame help description. More...
 
int water_flag
 skip the the waters (default=off). More...
 
const char * water_help
 skip the the waters help description. More...
 
int periodicBox_flag
 map to the periodic box (default=off). More...
 
const char * periodicBox_help
 map to the periodic box help description. More...
 
int zconstraint_flag
 replace the atom types of zconstraint molecules (default=off). More...
 
const char * zconstraint_help
 replace the atom types of zconstraint molecules help description. More...
 
int rigidbody_flag
 add a pseudo COM atom to rigidbody (default=off). More...
 
const char * rigidbody_help
 add a pseudo COM atom to rigidbody help description. More...
 
int watertype_flag
 replace the atom type of water model (default=on). More...
 
const char * watertype_help
 replace the atom type of water model help description. More...
 
char * selection_arg
 general selection syntax. More...
 
char * selection_orig
 general selection syntax original value given at command line. More...
 
const char * selection_help
 general selection syntax help description. More...
 
char * originsele_arg
 select origin. More...
 
char * originsele_orig
 select origin original value given at command line. More...
 
const char * originsele_help
 select origin help description. More...
 
char * refsele_arg
 select reference. More...
 
char * refsele_orig
 select reference original value given at command line. More...
 
const char * refsele_help
 select reference help description. More...
 
int repeatX_arg
 The number of images to repeat in the x direction (default='0'). More...
 
char * repeatX_orig
 The number of images to repeat in the x direction original value given at command line. More...
 
const char * repeatX_help
 The number of images to repeat in the x direction help description. More...
 
int repeatY_arg
 The number of images to repeat in the y direction (default='0'). More...
 
char * repeatY_orig
 The number of images to repeat in the y direction original value given at command line. More...
 
const char * repeatY_help
 The number of images to repeat in the y direction help description. More...
 
int repeatZ_arg
 The number of images to repeat in the z direction (default='0'). More...
 
char * repeatZ_orig
 The number of images to repeat in the z direction original value given at command line. More...
 
const char * repeatZ_help
 The number of images to repeat in the z direction help description. More...
 
int basetype_flag
 Convert to base atom type (default=off). More...
 
const char * basetype_help
 Convert to base atom type help description. More...
 
int velocities_flag
 Print velocities in xyz file (default=off). More...
 
const char * velocities_help
 Print velocities in xyz file help description. More...
 
int forces_flag
 Print forces xyz file (default=off). More...
 
const char * forces_help
 Print forces xyz file help description. More...
 
int vectors_flag
 Print vectors (dipoles, etc) in xyz file (default=off). More...
 
const char * vectors_help
 Print vectors (dipoles, etc) in xyz file help description. More...
 
int charges_flag
 Print charges in xyz file (default=off). More...
 
const char * charges_help
 Print charges in xyz file help description. More...
 
int efield_flag
 Print electric field vector in xyz file (default=off). More...
 
const char * efield_help
 Print electric field vector in xyz file help description. More...
 
unsigned int help_given
 Whether help was given. More...
 
unsigned int version_given
 Whether version was given. More...
 
unsigned int input_given
 Whether input was given. More...
 
unsigned int output_given
 Whether output was given. More...
 
unsigned int frame_given
 Whether frame was given. More...
 
unsigned int water_given
 Whether water was given. More...
 
unsigned int periodicBox_given
 Whether periodicBox was given. More...
 
unsigned int zconstraint_given
 Whether zconstraint was given. More...
 
unsigned int rigidbody_given
 Whether rigidbody was given. More...
 
unsigned int watertype_given
 Whether watertype was given. More...
 
unsigned int selection_given
 Whether selection was given. More...
 
unsigned int originsele_given
 Whether originsele was given. More...
 
unsigned int refsele_given
 Whether refsele was given. More...
 
unsigned int repeatX_given
 Whether repeatX was given. More...
 
unsigned int repeatY_given
 Whether repeatY was given. More...
 
unsigned int repeatZ_given
 Whether repeatZ was given. More...
 
unsigned int basetype_given
 Whether basetype was given. More...
 
unsigned int velocities_given
 Whether velocities was given. More...
 
unsigned int forces_given
 Whether forces was given. More...
 
unsigned int vectors_given
 Whether vectors was given. More...
 
unsigned int charges_given
 Whether charges was given. More...
 
unsigned int efield_given
 Whether efield was given. More...
 
char ** inputs
 unamed options (options without names) More...
 
unsigned inputs_num
 unamed options number More...
 
char * sele1_arg
 select first stuntdouble set. More...
 
char * sele1_orig
 select first stuntdouble set original value given at command line. More...
 
const char * sele1_help
 select first stuntdouble set help description. More...
 
char * sele2_arg
 select second stuntdouble set (if sele2 is not set, use script from sele1). More...
 
char * sele2_orig
 select second stuntdouble set (if sele2 is not set, use script from sele1) original value given at command line. More...
 
const char * sele2_help
 select second stuntdouble set (if sele2 is not set, use script from sele1) help description. More...
 
int order_arg
 Lengendre Polynomial Order. More...
 
char * order_orig
 Lengendre Polynomial Order original value given at command line. More...
 
const char * order_help
 Lengendre Polynomial Order help description. More...
 
int nzbins_arg
 Number of Z bins (default='100'). More...
 
char * nzbins_orig
 Number of Z bins original value given at command line. More...
 
const char * nzbins_help
 Number of Z bins help description. More...
 
char * memory_arg
 Available memory (defaults to 2G) (default='2G'). More...
 
char * memory_orig
 Available memory (defaults to 2G) original value given at command line. More...
 
const char * memory_help
 Available memory (defaults to 2G) help description. More...
 
double rcut_arg
 cutoff radius (angstroms). More...
 
char * rcut_orig
 cutoff radius (angstroms) original value given at command line. More...
 
const char * rcut_help
 cutoff radius (angstroms) help description. More...
 
double OOcut_arg
 Oxygen-Oxygen cutoff radius (angstroms) (default='3.5'). More...
 
char * OOcut_orig
 Oxygen-Oxygen cutoff radius (angstroms) original value given at command line. More...
 
const char * OOcut_help
 Oxygen-Oxygen cutoff radius (angstroms) help description. More...
 
double thetacut_arg
 HOO cutoff angle (degrees) (default='30'). More...
 
char * thetacut_orig
 HOO cutoff angle (degrees) original value given at command line. More...
 
const char * thetacut_help
 HOO cutoff angle (degrees) help description. More...
 
double OHcut_arg
 Oxygen-Hydrogen cutoff radius (angstroms) (default='2.45'). More...
 
char * OHcut_orig
 Oxygen-Hydrogen cutoff radius (angstroms) original value given at command line. More...
 
const char * OHcut_help
 Oxygen-Hydrogen cutoff radius (angstroms) help description. More...
 
const char * selecorr_help
 selection correlation function help description. More...
 
const char * rcorr_help
 mean squared displacement help description. More...
 
const char * rcorrZ_help
 mean squared displacement binned by Z help description. More...
 
const char * vcorr_help
 velocity correlation function help description. More...
 
const char * vcorrZ_help
 velocity correlation function along z-axis help description. More...
 
const char * vcorrR_help
 velocity correlation function projected radially help description. More...
 
const char * dcorr_help
 dipole correlation function help description. More...
 
const char * lcorr_help
 Lengendre correlation function help description. More...
 
const char * lcorrZ_help
 Lengendre correlation function binned by Z help description. More...
 
const char * cohZ_help
 Lengendre correlation function for OH bond vectors binned by Z help description. More...
 
const char * sdcorr_help
 System dipole correlation function help description. More...
 
const char * r_rcorr_help
 Radial msd help description. More...
 
const char * thetacorr_help
 Angular msd help description. More...
 
const char * drcorr_help
 Directional msd for particles with unit vectors help description. More...
 
const char * helfandEcorr_help
 Helfand moment for thermal conductvity help description. More...
 
const char * momentum_help
 Helfand momentum for viscosity help description. More...
 
const char * stresscorr_help
 Stress tensor correlation function help description. More...
 
const char * bondcorr_help
 Bond extension correlation function help description. More...
 
const char * freqfluccorr_help
 Frequency Fluctuation correlation function help description. More...
 
const char * jumptime_help
 Hydrogen bond jump time correlation function help description. More...
 
const char * pjcorr_help
 Momentum - Angular Momentum cross correlation function help description. More...
 
const char * ftcorr_help
 Force - Torque cross correlation function help description. More...
 
const char * facorr_help
 Force auto correlation function help description. More...
 
const char * tfcorr_help
 Torque - Force correlation function help description. More...
 
const char * tacorr_help
 Torque auto correlation function help description. More...
 
unsigned int sele1_given
 Whether sele1 was given. More...
 
unsigned int sele2_given
 Whether sele2 was given. More...
 
unsigned int order_given
 Whether order was given. More...
 
unsigned int nzbins_given
 Whether nzbins was given. More...
 
unsigned int memory_given
 Whether memory was given. More...
 
unsigned int rcut_given
 Whether rcut was given. More...
 
unsigned int OOcut_given
 Whether OOcut was given. More...
 
unsigned int thetacut_given
 Whether thetacut was given. More...
 
unsigned int OHcut_given
 Whether OHcut was given. More...
 
unsigned int selecorr_given
 Whether selecorr was given. More...
 
unsigned int rcorr_given
 Whether rcorr was given. More...
 
unsigned int rcorrZ_given
 Whether rcorrZ was given. More...
 
unsigned int vcorr_given
 Whether vcorr was given. More...
 
unsigned int vcorrZ_given
 Whether vcorrZ was given. More...
 
unsigned int vcorrR_given
 Whether vcorrR was given. More...
 
unsigned int dcorr_given
 Whether dcorr was given. More...
 
unsigned int lcorr_given
 Whether lcorr was given. More...
 
unsigned int lcorrZ_given
 Whether lcorrZ was given. More...
 
unsigned int cohZ_given
 Whether cohZ was given. More...
 
unsigned int sdcorr_given
 Whether sdcorr was given. More...
 
unsigned int r_rcorr_given
 Whether r_rcorr was given. More...
 
unsigned int thetacorr_given
 Whether thetacorr was given. More...
 
unsigned int drcorr_given
 Whether drcorr was given. More...
 
unsigned int helfandEcorr_given
 Whether helfandEcorr was given. More...
 
unsigned int momentum_given
 Whether momentum was given. More...
 
unsigned int stresscorr_given
 Whether stresscorr was given. More...
 
unsigned int bondcorr_given
 Whether bondcorr was given. More...
 
unsigned int freqfluccorr_given
 Whether freqfluccorr was given. More...
 
unsigned int jumptime_given
 Whether jumptime was given. More...
 
unsigned int pjcorr_given
 Whether pjcorr was given. More...
 
unsigned int ftcorr_given
 Whether ftcorr was given. More...
 
unsigned int facorr_given
 Whether facorr was given. More...
 
unsigned int tfcorr_given
 Whether tfcorr was given. More...
 
unsigned int tacorr_given
 Whether tacorr was given. More...
 
int correlation_function_group_counter
 Counter for group correlation_function. More...
 
char * model_arg
 hydrodynamics model (supports RoughShell and BeadModel). More...
 
char * model_orig
 hydrodynamics model (supports RoughShell and BeadModel) original value given at command line. More...
 
const char * model_help
 hydrodynamics model (supports RoughShell and BeadModel) help description. More...
 
int beads_flag
 generate the beads only, hydrodynamics will be performed (default=off). More...
 
const char * beads_help
 generate the beads only, hydrodynamics will be performed help description. More...
 
unsigned int model_given
 Whether model was given. More...
 
unsigned int beads_given
 Whether beads was given. More...
 
int shells_arg
 Nanoparticle shells. More...
 
char * shells_orig
 Nanoparticle shells original value given at command line. More...
 
const char * shells_help
 Nanoparticle shells help description. More...
 
double latticeConstant_arg
 Lattice spacing in Angstroms for cubic lattice.. More...
 
char * latticeConstant_orig
 Lattice spacing in Angstroms for cubic lattice. original value given at command line. More...
 
const char * latticeConstant_help
 Lattice spacing in Angstroms for cubic lattice. help description. More...
 
char * lattice_arg
 Lattice Type. More...
 
char * lattice_orig
 Lattice Type original value given at command line. More...
 
const char * lattice_help
 Lattice Type help description. More...
 
int columnAtoms_arg
 Number of atoms along central column (Decahedron only). More...
 
char * columnAtoms_orig
 Number of atoms along central column (Decahedron only) original value given at command line. More...
 
const char * columnAtoms_help
 Number of atoms along central column (Decahedron only) help description. More...
 
int twinAtoms_arg
 Number of atoms along twin boundary (Decahedron only). More...
 
char * twinAtoms_orig
 Number of atoms along twin boundary (Decahedron only) original value given at command line. More...
 
const char * twinAtoms_help
 Number of atoms along twin boundary (Decahedron only) help description. More...
 
int truncatedPlanes_arg
 Number of truncated planes (Curling-stone Decahedra and Truncated Cubes only). More...
 
char * truncatedPlanes_orig
 Number of truncated planes (Curling-stone Decahedra and Truncated Cubes only) original value given at command line. More...
 
const char * truncatedPlanes_help
 Number of truncated planes (Curling-stone Decahedra and Truncated Cubes only) help description. More...
 
int unitCells_arg
 Number of unit cell (Cuboctahedron and Truncated Cube only). More...
 
char * unitCells_orig
 Number of unit cell (Cuboctahedron and Truncated Cube only) original value given at command line. More...
 
const char * unitCells_help
 Number of unit cell (Cuboctahedron and Truncated Cube only) help description. More...
 
const char * ico_help
 Create an Icosahedral cluster help description. More...
 
const char * deca_help
 Create a regualar Decahedral cluster help description. More...
 
const char * ino_help
 Create an Ino Decahedral cluster help description. More...
 
const char * marks_help
 Create a Marks Decahedral cluster help description. More...
 
const char * stone_help
 Create a Curling-stone Decahedral cluster help description. More...
 
const char * cuboctahedron_help
 Create a regular Cuboctahedron (requires lattice) help description. More...
 
const char * truncatedCube_help
 Create a Truncated Cube (requires lattice) help description. More...
 
unsigned int shells_given
 Whether shells was given. More...
 
unsigned int latticeConstant_given
 Whether latticeConstant was given. More...
 
unsigned int lattice_given
 Whether lattice was given. More...
 
unsigned int columnAtoms_given
 Whether columnAtoms was given. More...
 
unsigned int twinAtoms_given
 Whether twinAtoms was given. More...
 
unsigned int truncatedPlanes_given
 Whether truncatedPlanes was given. More...
 
unsigned int unitCells_given
 Whether unitCells was given. More...
 
unsigned int ico_given
 Whether ico was given. More...
 
unsigned int deca_given
 Whether deca was given. More...
 
unsigned int ino_given
 Whether ino was given. More...
 
unsigned int marks_given
 Whether marks was given. More...
 
unsigned int stone_given
 Whether stone was given. More...
 
unsigned int cuboctahedron_given
 Whether cuboctahedron was given. More...
 
unsigned int truncatedCube_given
 Whether truncatedCube was given. More...
 
int clusterShape_group_counter
 Counter for group clusterShape. More...
 
double radius_arg
 Nanoparticle radius in Angstroms. More...
 
char * radius_orig
 Nanoparticle radius in Angstroms original value given at command line. More...
 
const char * radius_help
 Nanoparticle radius in Angstroms help description. More...
 
double * shellRadius_arg
 Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file.. More...
 
char ** shellRadius_orig
 Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file. original value given at command line. More...
 
unsigned int shellRadius_min
 Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file.'s minimum occurreces. More...
 
unsigned int shellRadius_max
 Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file.'s maximum occurreces. More...
 
const char * shellRadius_help
 Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file. help description. More...
 
double * molFraction_arg
 Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file.. More...
 
char ** molFraction_orig
 Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file. original value given at command line. More...
 
unsigned int molFraction_min
 Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file.'s minimum occurreces. More...
 
unsigned int molFraction_max
 Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file.'s maximum occurreces. More...
 
const char * molFraction_help
 Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file. help description. More...
 
double vacancyPercent_arg
 Percentage of atoms to remove from within vacancy range. More...
 
char * vacancyPercent_orig
 Percentage of atoms to remove from within vacancy range original value given at command line. More...
 
const char * vacancyPercent_help
 Percentage of atoms to remove from within vacancy range help description. More...
 
double vacancyInnerRadius_arg
 Radius arround core-shell where vacancies should be located.. More...
 
char * vacancyInnerRadius_orig
 Radius arround core-shell where vacancies should be located. original value given at command line. More...
 
const char * vacancyInnerRadius_help
 Radius arround core-shell where vacancies should be located. help description. More...
 
double vacancyOuterRadius_arg
 Radius arround core-shell where vacancies should be located.. More...
 
char * vacancyOuterRadius_orig
 Radius arround core-shell where vacancies should be located. original value given at command line. More...
 
const char * vacancyOuterRadius_help
 Radius arround core-shell where vacancies should be located. help description. More...
 
unsigned int radius_given
 Whether radius was given. More...
 
unsigned int shellRadius_given
 Whether shellRadius was given. More...
 
unsigned int molFraction_given
 Whether molFraction was given. More...
 
unsigned int vacancyPercent_given
 Whether vacancyPercent was given. More...
 
unsigned int vacancyInnerRadius_given
 Whether vacancyInnerRadius was given. More...
 
unsigned int vacancyOuterRadius_given
 Whether vacancyOuterRadius was given. More...
 
double length_arg
 Nanorod length in Angstroms. More...
 
char * length_orig
 Nanorod length in Angstroms original value given at command line. More...
 
const char * length_help
 Nanorod length in Angstroms help description. More...
 
unsigned int length_given
 Whether length was given. More...
 
int ellipsoid_flag
 Build an Ellipsoid instead of a rod. (default=off). More...
 
const char * ellipsoid_help
 Build an Ellipsoid instead of a rod. help description. More...
 
unsigned int ellipsoid_given
 Whether ellipsoid was given. More...
 
double translateX_arg
 translate all x coordinates by some amount (default='0.0'). More...
 
char * translateX_orig
 translate all x coordinates by some amount original value given at command line. More...
 
const char * translateX_help
 translate all x coordinates by some amount help description. More...
 
double translateY_arg
 translate all y coordinates by some amount (default='0.0'). More...
 
char * translateY_orig
 translate all y coordinates by some amount original value given at command line. More...
 
const char * translateY_help
 translate all y coordinates by some amount help description. More...
 
double translateZ_arg
 translate all z coordinates by some amount (default='0.0'). More...
 
char * translateZ_orig
 translate all z coordinates by some amount original value given at command line. More...
 
const char * translateZ_help
 translate all z coordinates by some amount help description. More...
 
double rotatePhi_arg
 rotate all coordinates about Euler angle Phi (default='0.0'). More...
 
char * rotatePhi_orig
 rotate all coordinates about Euler angle Phi value given at command line. More...
 
const char * rotatePhi_help
 rotate all coordinates about Euler angle Phi amount help description. More...
 
double rotateTheta_arg
 rotate all coordinates about Euler angle Theta (default='0.0'). More...
 
char * rotateTheta_orig
 rotate all coordinates about Euler angle Theta original value given at command line. More...
 
const char * rotateTheta_help
 rotate all coordinates about Euler angle Theta amount help description. More...
 
double rotatePsi_arg
 rotate all coordinates aboutEuler angle Psi (default='0.0'). More...
 
char * rotatePsi_orig
 rotate all coordinates aboutEuler angle Psi original value given at command line. More...
 
const char * rotatePsi_help
 rotate all coordinates about Euler angle Psi amount help description. More...
 
unsigned int translateX_given
 Whether translateX was given. More...
 
unsigned int translateY_given
 Whether translateY was given. More...
 
unsigned int translateZ_given
 Whether translateZ was given. More...
 
unsigned int rotatePhi_given
 Wether rotatePhi was given. More...
 
unsigned int rotateTheta_given
 Wether rotateTheta was given. More...
 
unsigned int rotatePsi_given
 Wether rotatePsi was given. More...
 
double density_arg
 density (g/cm^3). More...
 
char * density_orig
 density (g/cm^3) original value given at command line. More...
 
const char * density_help
 density (g/cm^3) help description. More...
 
int nx_arg
 number of unit cells in x. More...
 
char * nx_orig
 number of unit cells in x original value given at command line. More...
 
const char * nx_help
 number of unit cells in x help description. More...
 
int ny_arg
 number of unit cells in y. More...
 
char * ny_orig
 number of unit cells in y original value given at command line. More...
 
const char * ny_help
 number of unit cells in y help description. More...
 
int nz_arg
 number of unit cells in z. More...
 
char * nz_orig
 number of unit cells in z original value given at command line. More...
 
const char * nz_help
 number of unit cells in z help description. More...
 
unsigned int density_given
 Whether density was given. More...
 
unsigned int nx_given
 Whether nx was given. More...
 
unsigned int ny_given
 Whether ny was given. More...
 
unsigned int nz_given
 Whether nz was given. More...
 
int nbins_arg
 number of bins (general purpose) (default='100'). More...
 
char * nbins_orig
 number of bins (general purpose) original value given at command line. More...
 
const char * nbins_help
 number of bins (general purpose) help description. More...
 
int nbins_z_arg
 number of bins in z axis (default='100'). More...
 
char * nbins_z_orig
 number of bins in z axis original value given at command line. More...
 
const char * nbins_z_help
 number of bins in z axis help description. More...
 
double centroidX_arg
 Location of droplet centroid in x. More...
 
char * centroidX_orig
 Location of droplet centroid in x original value given at command line. More...
 
const char * centroidX_help
 Location of droplet centroid in x help description. More...
 
double centroidY_arg
 Location of droplet centroid in y. More...
 
char * centroidY_orig
 Location of droplet centroid in y original value given at command line. More...
 
const char * centroidY_help
 Location of droplet centroid in y help description. More...
 
double referenceZ_arg
 Reference z-height of solid surface. More...
 
char * referenceZ_orig
 Reference z-height of solid surface original value given at command line. More...
 
const char * referenceZ_help
 Reference z-height of solid surface help description. More...
 
double dropletR_arg
 Droplet radius in angstroms. More...
 
char * dropletR_orig
 Droplet radius in angstroms original value given at command line. More...
 
const char * dropletR_help
 Droplet radius in angstroms help description. More...
 
double threshDens_arg
 Threshold Density in g/cm^3. More...
 
char * threshDens_orig
 Threshold Density in g/cm^3 original value given at command line. More...
 
const char * threshDens_help
 Threshold Density in g/cm^3 help description. More...
 
double bufferLength_arg
 Buffer length in angstroms. More...
 
char * bufferLength_orig
 Buffer length in angstroms original value given at command line. More...
 
const char * bufferLength_help
 Buffer length in angstroms help description. More...
 
const char * com_help
 selection center of mass help description. More...
 
const char * ca1_help
 contact angle of selection (using center of mass) help description. More...
 
const char * ca2_help
 contact angle of selection (using density profile) help description. More...
 
const char * gcn_help
 Generalized Coordinate Number help description. More...
 
unsigned int nbins_given
 Whether nbins was given. More...
 
unsigned int nbins_z_given
 Whether nbins_z was given. More...
 
unsigned int centroidX_given
 Whether centroidX was given. More...
 
unsigned int centroidY_given
 Whether centroidY was given. More...
 
unsigned int referenceZ_given
 Whether referenceZ was given. More...
 
unsigned int dropletR_given
 Whether dropletR was given. More...
 
unsigned int threshDens_given
 Whether threshDens was given. More...
 
unsigned int bufferLength_given
 Whether bufferLength was given. More...
 
unsigned int com_given
 Whether com was given. More...
 
unsigned int ca1_given
 Whether ca1 was given. More...
 
unsigned int ca2_given
 Whether ca2 was given. More...
 
unsigned int gcn_given
 Whether gcn was given. More...
 
int sequentialProps_group_counter
 Counter for group sequentialProps. More...
 
int step_arg
 process every n frame (default='1'). More...
 
char * step_orig
 process every n frame original value given at command line. More...
 
const char * step_help
 process every n frame help description. More...
 
int nbins_x_arg
 number of bins in x axis (default='100'). More...
 
char * nbins_x_orig
 number of bins in x axis original value given at command line. More...
 
const char * nbins_x_help
 number of bins in x axis help description. More...
 
int nbins_y_arg
 number of bins in y axis (default='100'). More...
 
char * nbins_y_orig
 number of bins in y axis original value given at command line. More...
 
const char * nbins_y_help
 number of bins in y axis help description. More...
 
int nrbins_arg
 number of radial bins (usually duplicates functionality of nbins) (default='100'). More...
 
char * nrbins_orig
 number of radial bins (usually duplicates functionality of nbins) original value given at command line. More...
 
const char * nrbins_help
 number of radial bins (usually duplicates functionality of nbins) help description. More...
 
int nanglebins_arg
 number of bins for cos(angle) (default='50'). More...
 
char * nanglebins_orig
 number of bins for cos(angle) original value given at command line. More...
 
const char * nanglebins_help
 number of bins for cos(angle) help description. More...
 
double dz_arg
 slab width (dz). More...
 
char * dz_orig
 slab width (dz) original value given at command line. More...
 
const char * dz_help
 slab width (dz) help description. More...
 
double zlength_arg
 maximum length (Defaults to 1/2 smallest length of first frame). More...
 
char * zlength_orig
 maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. More...
 
const char * zlength_help
 maximum length (Defaults to 1/2 smallest length of first frame) help description. More...
 
double zoffset_arg
 Where to set the zero for the slab_density calculation (default='0'). More...
 
char * zoffset_orig
 Where to set the zero for the slab_density calculation original value given at command line. More...
 
const char * zoffset_help
 Where to set the zero for the slab_density calculation help description. More...
 
char * sele3_arg
 select the third stuntdouble set. More...
 
char * sele3_orig
 select the third stuntdouble set original value given at command line. More...
 
const char * sele3_help
 select the third stuntdouble set help description. More...
 
char * comsele_arg
 select stunt doubles for center-of-mass reference point. More...
 
char * comsele_orig
 select stunt doubles for center-of-mass reference point original value given at command line. More...
 
const char * comsele_help
 select stunt doubles for center-of-mass reference point help description. More...
 
int seleoffset_arg
 global index offset for a second object (used to define a vector between sites in molecule). More...
 
char * seleoffset_orig
 global index offset for a second object (used to define a vector between sites in molecule) original value given at command line. More...
 
const char * seleoffset_help
 global index offset for a second object (used to define a vector between sites in molecule) help description. More...
 
int seleoffset2_arg
 global index offset for a third object (used to define a vector between sites in molecule). More...
 
char * seleoffset2_orig
 global index offset for a third object (used to define a vector between sites in molecule) original value given at command line. More...
 
const char * seleoffset2_help
 global index offset for a third object (used to define a vector between sites in molecule) help description. More...
 
char * molname_arg
 molecule name. More...
 
char * molname_orig
 molecule name original value given at command line. More...
 
const char * molname_help
 molecule name help description. More...
 
int begin_arg
 begin internal index. More...
 
char * begin_orig
 begin internal index original value given at command line. More...
 
const char * begin_help
 begin internal index help description. More...
 
int end_arg
 end internal index. More...
 
char * end_orig
 end internal index original value given at command line. More...
 
const char * end_help
 end internal index help description. More...
 
double voxelSize_arg
 voxel size (angstroms). More...
 
char * voxelSize_orig
 voxel size (angstroms) original value given at command line. More...
 
const char * voxelSize_help
 voxel size (angstroms) help description. More...
 
double gaussWidth_arg
 Gaussian width (angstroms). More...
 
char * gaussWidth_orig
 Gaussian width (angstroms) original value given at command line. More...
 
const char * gaussWidth_help
 Gaussian width (angstroms) help description. More...
 
enum enum_privilegedAxis privilegedAxis_arg
 which axis is special for spatial analysis (default = z axis) (default='z'). More...
 
char * privilegedAxis_orig
 which axis is special for spatial analysis (default = z axis) original value given at command line. More...
 
const char * privilegedAxis_help
 which axis is special for spatial analysis (default = z axis) help description. More...
 
const char * bo_help
 bond order parameter (–rcut must be specified) help description. More...
 
const char * ior_help
 icosahedral bond order parameter as a function of radius (–rcut must be specified) help description. More...
 
const char * for_help
 FCC bond order parameter as a function of radius (–rcut must be specified) help description. More...
 
const char * bad_help
 N(theta) bond angle density within (–rcut must be specified) help description. More...
 
const char * count_help
 count of molecules matching selection criteria (and associated statistics) help description. More...
 
const char * gofr_help
 g(r) help description. More...
 
const char * gofz_help
 g(z) help description. More...
 
const char * r_theta_help
 g(r, cos(theta)) help description. More...
 
const char * r_omega_help
 g(r, cos(omega)) help description. More...
 
const char * r_z_help
 g(r, z) help description. More...
 
const char * theta_omega_help
 g(cos(theta), cos(omega)) help description. More...
 
const char * r_theta_omega_help
 g(r, cos(theta), cos(omega)) help description. More...
 
const char * gxyz_help
 g(x, y, z) help description. More...
 
const char * twodgofr_help
 2D g(r) (Slab width –dz must be specified) help description. More...
 
const char * p2_help
 p2 order parameter (–sele1 must be specified, –sele2 is optional) help description. More...
 
const char * rp2_help
 rp2 order parameter (–sele1 and –sele2 must be specified) help description. More...
 
const char * scd_help
 scd order parameter (either –sele1, –sele2, –sele3 are specified or –molname, –begin, –end are specified) help description. More...
 
const char * slab_density_help
 slab density help description. More...
 
const char * p_angle_help
 p(cos(theta)) (–sele1 must be specified, –sele2 is optional) help description. More...
 
const char * hxy_help
 hxy help description. More...
 
const char * rho_r_help
 rho of R help description. More...
 
const char * angle_r_help
 angle of R help description. More...
 
const char * hullvol_help
 hull volume of nanoparticle help description. More...
 
const char * rodlength_help
 length of nanorod help description. More...
 
const char * tet_param_help
 tetrahedrality order parameter (Qk) help description. More...
 
const char * tet_param_z_help
 spatially-resolved tetrahedrality order parameter Qk(z) help description. More...
 
const char * tet_param_dens_help
 spatially-resolved tetrahedrality order parameter Qk(z) help description. More...
 
const char * tet_param_xyz_help
 volume-resolved tetrahedrality order parameter Qk(x,y,z). (voxelSize, rcut, and gaussWidth must be specified) help description. More...
 
const char * rnemdz_help
 slab-resolved RNEMD statistics (temperature, density, velocity) help description. More...
 
const char * rnemdr_help
 shell-resolved RNEMD statistics (temperature, density, angular velocity) help description. More...
 
const char * rnemdrt_help
 shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. More...
 
const char * nitrile_help
 electrostatic potential to frequency map based on the Cho nitrile fits help description. More...
 
const char * multipole_help
 average multipole moments contained within cutoff spheres as a function of radius help description. More...
 
const char * surfDiffusion_help
 X, Y, and R (surface diffusion if Z exposed and bulk immobile) diffusion help description. More...
 
const char * cn_help
 Coordination Number Distribution help description. More...
 
const char * scn_help
 Secondary Coordination Number Distribution help description. More...
 
const char * hbond_help
 Hydrogen Bonding statistics using geometric criteria (rcut and thetacut must be specified) help description. More...
 
const char * potDiff_help
 potential energy difference when charge on selection is set to zero help description. More...
 
const char * tet_hb_help
 hydrogen bond statistics binned by tetrahedrality of donor and acceptor molecules help description. More...
 
const char * kirkwood_help
 distance-dependent Kirkwood factor help description. More...
 
const char * kirkwoodQ_help
 distance-dependent Kirkwood factor for quadrupoles help description. More...
 
const char * densityfield_help
 computes an average density field help description. More...
 
const char * velocityfield_help
 computes an average velocity field help description. More...
 
unsigned int step_given
 Whether step was given. More...
 
unsigned int nbins_x_given
 Whether nbins_x was given. More...
 
unsigned int nbins_y_given
 Whether nbins_y was given. More...
 
unsigned int nrbins_given
 Whether nrbins was given. More...
 
unsigned int nanglebins_given
 Whether nanglebins was given. More...
 
unsigned int dz_given
 Whether dz was given. More...
 
unsigned int zlength_given
 Whether zlength was given. More...
 
unsigned int zoffset_given
 Whether zoffset was given. More...
 
unsigned int sele3_given
 Whether sele3 was given. More...
 
unsigned int comsele_given
 Whether comsele was given. More...
 
unsigned int seleoffset_given
 Whether seleoffset was given. More...
 
unsigned int seleoffset2_given
 Whether seleoffset2 was given. More...
 
unsigned int molname_given
 Whether molname was given. More...
 
unsigned int begin_given
 Whether begin was given. More...
 
unsigned int end_given
 Whether end was given. More...
 
unsigned int voxelSize_given
 Whether voxelSize was given. More...
 
unsigned int gaussWidth_given
 Whether gaussWidth was given. More...
 
unsigned int privilegedAxis_given
 Whether privilegedAxis was given. More...
 
unsigned int bo_given
 Whether bo was given. More...
 
unsigned int ior_given
 Whether ior was given. More...
 
unsigned int for_given
 Whether for was given. More...
 
unsigned int bad_given
 Whether bad was given. More...
 
unsigned int count_given
 Whether count was given. More...
 
unsigned int gofr_given
 Whether gofr was given. More...
 
unsigned int gofz_given
 Whether gofz was given. More...
 
unsigned int r_theta_given
 Whether r_theta was given. More...
 
unsigned int r_omega_given
 Whether r_omega was given. More...
 
unsigned int r_z_given
 Whether r_z was given. More...
 
unsigned int theta_omega_given
 Whether theta_omega was given. More...
 
unsigned int r_theta_omega_given
 Whether r_theta_omega was given. More...
 
unsigned int gxyz_given
 Whether gxyz was given. More...
 
unsigned int twodgofr_given
 Whether twodgofr was given. More...
 
unsigned int p2_given
 Whether p2 was given. More...
 
unsigned int rp2_given
 Whether rp2 was given. More...
 
unsigned int scd_given
 Whether scd was given. More...
 
unsigned int slab_density_given
 Whether slab_density was given. More...
 
unsigned int p_angle_given
 Whether p_angle was given. More...
 
unsigned int hxy_given
 Whether hxy was given. More...
 
unsigned int rho_r_given
 Whether rho_r was given. More...
 
unsigned int angle_r_given
 Whether angle_r was given. More...
 
unsigned int hullvol_given
 Whether hullvol was given. More...
 
unsigned int rodlength_given
 Whether rodlength was given. More...
 
unsigned int tet_param_given
 Whether tet_param was given. More...
 
unsigned int tet_param_z_given
 Whether tet_param_z was given. More...
 
unsigned int tet_param_dens_given
 Whether tet_param_dens was given. More...
 
unsigned int tet_param_xyz_given
 Whether tet_param_xyz was given. More...
 
unsigned int rnemdz_given
 Whether rnemdz was given. More...
 
unsigned int rnemdr_given
 Whether rnemdr was given. More...
 
unsigned int rnemdrt_given
 Whether rnemdrt was given. More...
 
unsigned int nitrile_given
 Whether nitrile was given. More...
 
unsigned int multipole_given
 Whether multipole was given. More...
 
unsigned int surfDiffusion_given
 Whether surfDiffusion was given. More...
 
unsigned int cn_given
 Whether cn was given. More...
 
unsigned int scn_given
 Whether scn was given. More...
 
unsigned int hbond_given
 Whether hbond was given. More...
 
unsigned int potDiff_given
 Whether potDiff was given. More...
 
unsigned int tet_hb_given
 Whether tet_hb was given. More...
 
unsigned int kirkwood_given
 Whether kirkwood was given. More...
 
unsigned int kirkwoodQ_given
 Whether kirkwoodQ was given. More...
 
unsigned int densityfield_given
 Whether densityfield was given. More...
 
unsigned int velocityfield_given
 Whether velocityfield was given. More...
 
int staticProps_group_counter
 Counter for group staticProps. More...
 
double temperature_arg
 temperature (K). More...
 
char * temperature_orig
 temperature (K) original value given at command line. More...
 
const char * temperature_help
 temperature (K) help description. More...
 
unsigned int temperature_given
 Whether temperature was given. More...
 

Detailed Description

Where the command line options are stored.

Definition at line 38 of file Dump2XYZCmd.hpp.

Member Data Documentation

◆ angle_r_given

unsigned int gengetopt_args_info::angle_r_given

Whether angle_r was given.

Definition at line 238 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ angle_r_help

const char* gengetopt_args_info::angle_r_help

angle of R help description.

Definition at line 159 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ bad_given

unsigned int gengetopt_args_info::bad_given

Whether bad was given.

Definition at line 219 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ bad_help

const char* gengetopt_args_info::bad_help

N(theta) bond angle density within (–rcut must be specified) help description.

Definition at line 140 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ basetype_flag

int gengetopt_args_info::basetype_flag

Convert to base atom type (default=off).

Definition at line 79 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ basetype_given

unsigned int gengetopt_args_info::basetype_given

Whether basetype was given.

Definition at line 108 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ basetype_help

const char* gengetopt_args_info::basetype_help

Convert to base atom type help description.

Definition at line 80 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ beads_flag

int gengetopt_args_info::beads_flag

generate the beads only, hydrodynamics will be performed (default=off).

Definition at line 51 of file HydroCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ beads_given

unsigned int gengetopt_args_info::beads_given

Whether beads was given.

Definition at line 59 of file HydroCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ beads_help

const char* gengetopt_args_info::beads_help

generate the beads only, hydrodynamics will be performed help description.

Definition at line 52 of file HydroCmd.hpp.

Referenced by init_args_info().

◆ begin_arg

int gengetopt_args_info::begin_arg

begin internal index.

Definition at line 119 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ begin_given

unsigned int gengetopt_args_info::begin_given

Whether begin was given.

Definition at line 210 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ begin_help

const char* gengetopt_args_info::begin_help

begin internal index help description.

Definition at line 121 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ begin_orig

char* gengetopt_args_info::begin_orig

begin internal index original value given at command line.

Definition at line 120 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ bo_given

unsigned int gengetopt_args_info::bo_given

Whether bo was given.

Definition at line 216 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ bo_help

const char* gengetopt_args_info::bo_help

bond order parameter (–rcut must be specified) help description.

Definition at line 137 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ bondcorr_given

unsigned int gengetopt_args_info::bondcorr_given

Whether bondcorr was given.

Definition at line 131 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ bondcorr_help

const char* gengetopt_args_info::bondcorr_help

Bond extension correlation function help description.

Definition at line 92 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ bufferLength_arg

double gengetopt_args_info::bufferLength_arg

Buffer length in angstroms.

Definition at line 75 of file SequentialPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ bufferLength_given

unsigned int gengetopt_args_info::bufferLength_given

Whether bufferLength was given.

Definition at line 99 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ bufferLength_help

const char* gengetopt_args_info::bufferLength_help

Buffer length in angstroms help description.

Definition at line 77 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ bufferLength_orig

char* gengetopt_args_info::bufferLength_orig

Buffer length in angstroms original value given at command line.

Definition at line 76 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ ca1_given

unsigned int gengetopt_args_info::ca1_given

Whether ca1 was given.

Definition at line 102 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_sequentialProps().

◆ ca1_help

const char* gengetopt_args_info::ca1_help

contact angle of selection (using center of mass) help description.

Definition at line 82 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ ca2_given

unsigned int gengetopt_args_info::ca2_given

Whether ca2 was given.

Definition at line 103 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_sequentialProps().

◆ ca2_help

const char* gengetopt_args_info::ca2_help

contact angle of selection (using density profile) help description.

Definition at line 83 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ centroidX_arg

double gengetopt_args_info::centroidX_arg

Location of droplet centroid in x.

Definition at line 60 of file SequentialPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ centroidX_given

unsigned int gengetopt_args_info::centroidX_given

Whether centroidX was given.

Definition at line 94 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ centroidX_help

const char* gengetopt_args_info::centroidX_help

Location of droplet centroid in x help description.

Definition at line 62 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ centroidX_orig

char* gengetopt_args_info::centroidX_orig

Location of droplet centroid in x original value given at command line.

Definition at line 61 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ centroidY_arg

double gengetopt_args_info::centroidY_arg

Location of droplet centroid in y.

Definition at line 63 of file SequentialPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ centroidY_given

unsigned int gengetopt_args_info::centroidY_given

Whether centroidY was given.

Definition at line 95 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ centroidY_help

const char* gengetopt_args_info::centroidY_help

Location of droplet centroid in y help description.

Definition at line 65 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ centroidY_orig

char* gengetopt_args_info::centroidY_orig

Location of droplet centroid in y original value given at command line.

Definition at line 64 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ charges_flag

int gengetopt_args_info::charges_flag

Print charges in xyz file (default=off).

Definition at line 87 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ charges_given

unsigned int gengetopt_args_info::charges_given

Whether charges was given.

Definition at line 112 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ charges_help

const char* gengetopt_args_info::charges_help

Print charges in xyz file help description.

Definition at line 88 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ clusterShape_group_counter

int gengetopt_args_info::clusterShape_group_counter

Counter for group clusterShape.

Definition at line 94 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_internal(), cmdline_parser_required2(), and reset_group_clusterShape().

◆ cn_given

unsigned int gengetopt_args_info::cn_given

Whether cn was given.

Definition at line 251 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ cn_help

const char* gengetopt_args_info::cn_help

Coordination Number Distribution help description.

Definition at line 172 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ cohZ_given

unsigned int gengetopt_args_info::cohZ_given

Whether cohZ was given.

Definition at line 123 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ cohZ_help

const char* gengetopt_args_info::cohZ_help

Lengendre correlation function for OH bond vectors binned by Z help description.

Definition at line 84 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ columnAtoms_arg

int gengetopt_args_info::columnAtoms_arg

Number of atoms along central column (Decahedron only).

Definition at line 54 of file icosahedralBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ columnAtoms_given

unsigned int gengetopt_args_info::columnAtoms_given

Whether columnAtoms was given.

Definition at line 80 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ columnAtoms_help

const char* gengetopt_args_info::columnAtoms_help

Number of atoms along central column (Decahedron only) help description.

Definition at line 56 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ columnAtoms_orig

char* gengetopt_args_info::columnAtoms_orig

Number of atoms along central column (Decahedron only) original value given at command line.

Definition at line 55 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ com_given

unsigned int gengetopt_args_info::com_given

Whether com was given.

Definition at line 101 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_sequentialProps().

◆ com_help

const char* gengetopt_args_info::com_help

selection center of mass help description.

Definition at line 81 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ comsele_arg

char* gengetopt_args_info::comsele_arg

select stunt doubles for center-of-mass reference point.

Definition at line 107 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and cmdline_parser_release().

◆ comsele_given

unsigned int gengetopt_args_info::comsele_given

Whether comsele was given.

Definition at line 206 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ comsele_help

const char* gengetopt_args_info::comsele_help

select stunt doubles for center-of-mass reference point help description.

Definition at line 109 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ comsele_orig

char* gengetopt_args_info::comsele_orig

select stunt doubles for center-of-mass reference point original value given at command line.

Definition at line 108 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ correlation_function_group_counter

int gengetopt_args_info::correlation_function_group_counter

Counter for group correlation_function.

Definition at line 142 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_internal(), cmdline_parser_required2(), and reset_group_correlation_function().

◆ count_given

unsigned int gengetopt_args_info::count_given

Whether count was given.

Definition at line 220 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ count_help

const char* gengetopt_args_info::count_help

count of molecules matching selection criteria (and associated statistics) help description.

Definition at line 141 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ cuboctahedron_given

unsigned int gengetopt_args_info::cuboctahedron_given

Whether cuboctahedron was given.

Definition at line 89 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_clusterShape().

◆ cuboctahedron_help

const char* gengetopt_args_info::cuboctahedron_help

Create a regular Cuboctahedron (requires lattice) help description.

Definition at line 71 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ dcorr_given

unsigned int gengetopt_args_info::dcorr_given

Whether dcorr was given.

Definition at line 120 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ dcorr_help

const char* gengetopt_args_info::dcorr_help

dipole correlation function help description.

Definition at line 81 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ deca_given

unsigned int gengetopt_args_info::deca_given

Whether deca was given.

Definition at line 85 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_clusterShape().

◆ deca_help

const char* gengetopt_args_info::deca_help

Create a regualar Decahedral cluster help description.

Definition at line 67 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ density_arg

double gengetopt_args_info::density_arg

density (g/cm^3).

Definition at line 45 of file randomBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ density_given

unsigned int gengetopt_args_info::density_given

◆ density_help

const char * gengetopt_args_info::density_help

density (g/cm^3) help description.

density plot help description.

Definition at line 47 of file randomBuilderCmd.hpp.

Referenced by init_args_info().

◆ density_orig

char * gengetopt_args_info::density_orig

density (g/cm^3) original value given at command line.

Definition at line 46 of file randomBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ densityfield_given

unsigned int gengetopt_args_info::densityfield_given

Whether densityfield was given.

Definition at line 259 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ densityfield_help

const char* gengetopt_args_info::densityfield_help

computes an average density field help description.

Definition at line 180 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ drcorr_given

unsigned int gengetopt_args_info::drcorr_given

Whether drcorr was given.

Definition at line 127 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ drcorr_help

const char* gengetopt_args_info::drcorr_help

Directional msd for particles with unit vectors help description.

Definition at line 88 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ dropletR_arg

double gengetopt_args_info::dropletR_arg

Droplet radius in angstroms.

Definition at line 69 of file SequentialPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ dropletR_given

unsigned int gengetopt_args_info::dropletR_given

Whether dropletR was given.

Definition at line 97 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ dropletR_help

const char* gengetopt_args_info::dropletR_help

Droplet radius in angstroms help description.

Definition at line 71 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ dropletR_orig

char* gengetopt_args_info::dropletR_orig

Droplet radius in angstroms original value given at command line.

Definition at line 70 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ dz_arg

double gengetopt_args_info::dz_arg

slab width (dz).

Definition at line 83 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ dz_given

unsigned int gengetopt_args_info::dz_given

Whether dz was given.

Definition at line 198 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ dz_help

const char* gengetopt_args_info::dz_help

slab width (dz) help description.

Definition at line 85 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ dz_orig

char* gengetopt_args_info::dz_orig

slab width (dz) original value given at command line.

Definition at line 84 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ efield_flag

int gengetopt_args_info::efield_flag

Print electric field vector in xyz file (default=off).

Definition at line 89 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ efield_given

unsigned int gengetopt_args_info::efield_given

Whether efield was given.

Definition at line 113 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ efield_help

const char* gengetopt_args_info::efield_help

Print electric field vector in xyz file help description.

Definition at line 90 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ ellipsoid_flag

int gengetopt_args_info::ellipsoid_flag

Build an Ellipsoid instead of a rod. (default=off).

Definition at line 54 of file nanorodBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ ellipsoid_given

unsigned int gengetopt_args_info::ellipsoid_given

Whether ellipsoid was given.

Definition at line 82 of file nanorodBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ ellipsoid_help

const char* gengetopt_args_info::ellipsoid_help

Build an Ellipsoid instead of a rod. help description.

Definition at line 55 of file nanorodBuilderCmd.hpp.

Referenced by init_args_info().

◆ end_arg

int gengetopt_args_info::end_arg

end internal index.

Definition at line 122 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ end_given

unsigned int gengetopt_args_info::end_given

Whether end was given.

Definition at line 211 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ end_help

const char* gengetopt_args_info::end_help

end internal index help description.

Definition at line 124 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ end_orig

char* gengetopt_args_info::end_orig

end internal index original value given at command line.

Definition at line 123 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ facorr_given

unsigned int gengetopt_args_info::facorr_given

Whether facorr was given.

Definition at line 136 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ facorr_help

const char* gengetopt_args_info::facorr_help

Force auto correlation function help description.

Definition at line 97 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ for_given

unsigned int gengetopt_args_info::for_given

Whether for was given.

Definition at line 218 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ for_help

const char* gengetopt_args_info::for_help

FCC bond order parameter as a function of radius (–rcut must be specified) help description.

Definition at line 139 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ forces_flag

int gengetopt_args_info::forces_flag

Print forces xyz file (default=off).

Definition at line 83 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ forces_given

unsigned int gengetopt_args_info::forces_given

Whether forces was given.

Definition at line 110 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ forces_help

const char* gengetopt_args_info::forces_help

Print forces xyz file help description.

Definition at line 84 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ frame_arg

int gengetopt_args_info::frame_arg

print every n frame (default='1').

Definition at line 48 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ frame_given

unsigned int gengetopt_args_info::frame_given

Whether frame was given.

Definition at line 96 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ frame_help

const char* gengetopt_args_info::frame_help

print every n frame help description.

Definition at line 50 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ frame_orig

char* gengetopt_args_info::frame_orig

print every n frame original value given at command line.

Definition at line 49 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ freqfluccorr_given

unsigned int gengetopt_args_info::freqfluccorr_given

Whether freqfluccorr was given.

Definition at line 132 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ freqfluccorr_help

const char* gengetopt_args_info::freqfluccorr_help

Frequency Fluctuation correlation function help description.

Definition at line 93 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ ftcorr_given

unsigned int gengetopt_args_info::ftcorr_given

Whether ftcorr was given.

Definition at line 135 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ ftcorr_help

const char* gengetopt_args_info::ftcorr_help

Force - Torque cross correlation function help description.

Definition at line 96 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ gaussWidth_arg

double gengetopt_args_info::gaussWidth_arg

Gaussian width (angstroms).

Definition at line 131 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ gaussWidth_given

unsigned int gengetopt_args_info::gaussWidth_given

Whether gaussWidth was given.

Definition at line 214 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ gaussWidth_help

const char* gengetopt_args_info::gaussWidth_help

Gaussian width (angstroms) help description.

Definition at line 133 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ gaussWidth_orig

char* gengetopt_args_info::gaussWidth_orig

Gaussian width (angstroms) original value given at command line.

Definition at line 132 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ gcn_given

unsigned int gengetopt_args_info::gcn_given

◆ gcn_help

const char * gengetopt_args_info::gcn_help

Generalized Coordinate Number help description.

Generalized Coordination Number Distribution help description.

Definition at line 84 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ gofr_given

unsigned int gengetopt_args_info::gofr_given

Whether gofr was given.

Definition at line 221 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ gofr_help

const char* gengetopt_args_info::gofr_help

g(r) help description.

Definition at line 142 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ gofz_given

unsigned int gengetopt_args_info::gofz_given

Whether gofz was given.

Definition at line 222 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ gofz_help

const char* gengetopt_args_info::gofz_help

g(z) help description.

Definition at line 143 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ gxyz_given

unsigned int gengetopt_args_info::gxyz_given

Whether gxyz was given.

Definition at line 228 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ gxyz_help

const char* gengetopt_args_info::gxyz_help

g(x, y, z) help description.

Definition at line 149 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ hbond_given

unsigned int gengetopt_args_info::hbond_given

Whether hbond was given.

Definition at line 254 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ hbond_help

const char* gengetopt_args_info::hbond_help

Hydrogen Bonding statistics using geometric criteria (rcut and thetacut must be specified) help description.

Definition at line 175 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ helfandEcorr_given

unsigned int gengetopt_args_info::helfandEcorr_given

Whether helfandEcorr was given.

Definition at line 128 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ helfandEcorr_help

const char* gengetopt_args_info::helfandEcorr_help

Helfand moment for thermal conductvity help description.

Definition at line 89 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ help_given

unsigned int gengetopt_args_info::help_given

Whether help was given.

Definition at line 92 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ help_help

const char * gengetopt_args_info::help_help

Print help and exit help description.

Definition at line 40 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ hullvol_given

unsigned int gengetopt_args_info::hullvol_given

Whether hullvol was given.

Definition at line 239 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ hullvol_help

const char* gengetopt_args_info::hullvol_help

hull volume of nanoparticle help description.

Definition at line 160 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ hxy_given

unsigned int gengetopt_args_info::hxy_given

Whether hxy was given.

Definition at line 236 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ hxy_help

const char* gengetopt_args_info::hxy_help

hxy help description.

Definition at line 157 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ ico_given

unsigned int gengetopt_args_info::ico_given

Whether ico was given.

Definition at line 84 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_clusterShape().

◆ ico_help

const char* gengetopt_args_info::ico_help

Create an Icosahedral cluster help description.

Definition at line 66 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ ino_given

unsigned int gengetopt_args_info::ino_given

Whether ino was given.

Definition at line 86 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_clusterShape().

◆ ino_help

const char* gengetopt_args_info::ino_help

Create an Ino Decahedral cluster help description.

Definition at line 68 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ input_arg

char * gengetopt_args_info::input_arg

input dump file.

use specified input (.omd, .dump, .eor) file.

input MetaData (omd) file.

Definition at line 42 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ input_given

unsigned int gengetopt_args_info::input_given

Whether input was given.

Definition at line 94 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), cmdline_parser_required2(), and main().

◆ input_help

const char * gengetopt_args_info::input_help

input dump file help description.

use specified input (.omd, .dump, .eor) file help description.

input MetaData (omd) file help description.

Definition at line 44 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ input_orig

char * gengetopt_args_info::input_orig

input dump file original value given at command line.

use specified input (.omd, .dump, .eor) file original value given at command line.

input MetaData (omd) file original value given at command line.

Definition at line 43 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ inputs

char ** gengetopt_args_info::inputs

unamed options (options without names)

Definition at line 115 of file Dump2XYZCmd.hpp.

Referenced by cmdline_parser_init(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ inputs_num

unsigned gengetopt_args_info::inputs_num

unamed options number

Definition at line 116 of file Dump2XYZCmd.hpp.

Referenced by cmdline_parser_init(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ ior_given

unsigned int gengetopt_args_info::ior_given

Whether ior was given.

Definition at line 217 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ ior_help

const char* gengetopt_args_info::ior_help

icosahedral bond order parameter as a function of radius (–rcut must be specified) help description.

Definition at line 138 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ jumptime_given

unsigned int gengetopt_args_info::jumptime_given

Whether jumptime was given.

Definition at line 133 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ jumptime_help

const char* gengetopt_args_info::jumptime_help

Hydrogen bond jump time correlation function help description.

Definition at line 94 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ kirkwood_given

unsigned int gengetopt_args_info::kirkwood_given

Whether kirkwood was given.

Definition at line 257 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ kirkwood_help

const char* gengetopt_args_info::kirkwood_help

distance-dependent Kirkwood factor help description.

Definition at line 178 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ kirkwoodQ_given

unsigned int gengetopt_args_info::kirkwoodQ_given

Whether kirkwoodQ was given.

Definition at line 258 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ kirkwoodQ_help

const char* gengetopt_args_info::kirkwoodQ_help

distance-dependent Kirkwood factor for quadrupoles help description.

Definition at line 179 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ lattice_arg

char* gengetopt_args_info::lattice_arg

Lattice Type.

Definition at line 51 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ lattice_given

unsigned int gengetopt_args_info::lattice_given

Whether lattice was given.

Definition at line 79 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ lattice_help

const char* gengetopt_args_info::lattice_help

Lattice Type help description.

Definition at line 53 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ lattice_orig

char* gengetopt_args_info::lattice_orig

Lattice Type original value given at command line.

Definition at line 52 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ latticeConstant_arg

double gengetopt_args_info::latticeConstant_arg

Lattice spacing in Angstroms for cubic lattice..

Definition at line 48 of file icosahedralBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ latticeConstant_given

unsigned int gengetopt_args_info::latticeConstant_given

Whether latticeConstant was given.

Definition at line 78 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), cmdline_parser_required2(), and main().

◆ latticeConstant_help

const char * gengetopt_args_info::latticeConstant_help

Lattice spacing in Angstroms for cubic lattice. help description.

Definition at line 50 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ latticeConstant_orig

char * gengetopt_args_info::latticeConstant_orig

Lattice spacing in Angstroms for cubic lattice. original value given at command line.

Definition at line 49 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ lcorr_given

unsigned int gengetopt_args_info::lcorr_given

Whether lcorr was given.

Definition at line 121 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ lcorr_help

const char* gengetopt_args_info::lcorr_help

Lengendre correlation function help description.

Definition at line 82 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ lcorrZ_given

unsigned int gengetopt_args_info::lcorrZ_given

Whether lcorrZ was given.

Definition at line 122 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ lcorrZ_help

const char* gengetopt_args_info::lcorrZ_help

Lengendre correlation function binned by Z help description.

Definition at line 83 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ length_arg

double gengetopt_args_info::length_arg

Nanorod length in Angstroms.

maximum length (Defaults to 1/2 smallest length of first frame).

Definition at line 51 of file nanorod_pentBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ length_given

unsigned int gengetopt_args_info::length_given

Whether length was given.

Definition at line 79 of file nanorod_pentBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), cmdline_parser_required2(), and main().

◆ length_help

const char * gengetopt_args_info::length_help

Nanorod length in Angstroms help description.

maximum length (Defaults to 1/2 smallest length of first frame) help description.

Definition at line 53 of file nanorod_pentBuilderCmd.hpp.

Referenced by init_args_info().

◆ length_orig

char * gengetopt_args_info::length_orig

Nanorod length in Angstroms original value given at command line.

maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line.

Definition at line 52 of file nanorod_pentBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ marks_given

unsigned int gengetopt_args_info::marks_given

Whether marks was given.

Definition at line 87 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_clusterShape().

◆ marks_help

const char* gengetopt_args_info::marks_help

Create a Marks Decahedral cluster help description.

Definition at line 69 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ memory_arg

char* gengetopt_args_info::memory_arg

Available memory (defaults to 2G) (default='2G').

Definition at line 60 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ memory_given

unsigned int gengetopt_args_info::memory_given

Whether memory was given.

Definition at line 109 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ memory_help

const char* gengetopt_args_info::memory_help

Available memory (defaults to 2G) help description.

Definition at line 62 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ memory_orig

char* gengetopt_args_info::memory_orig

Available memory (defaults to 2G) original value given at command line.

Definition at line 61 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ model_arg

char* gengetopt_args_info::model_arg

hydrodynamics model (supports RoughShell and BeadModel).

Definition at line 48 of file HydroCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ model_given

unsigned int gengetopt_args_info::model_given

Whether model was given.

Definition at line 58 of file HydroCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), cmdline_parser_required2(), and main().

◆ model_help

const char* gengetopt_args_info::model_help

hydrodynamics model (supports RoughShell and BeadModel) help description.

Definition at line 50 of file HydroCmd.hpp.

Referenced by init_args_info().

◆ model_orig

char* gengetopt_args_info::model_orig

hydrodynamics model (supports RoughShell and BeadModel) original value given at command line.

Definition at line 49 of file HydroCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ molFraction_arg

double * gengetopt_args_info::molFraction_arg

Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file..

(Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file..

Definition at line 56 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ molFraction_given

unsigned int gengetopt_args_info::molFraction_given

◆ molFraction_help

const char * gengetopt_args_info::molFraction_help

Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file. help description.

(Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file. help description.

Definition at line 60 of file nanoparticleBuilderCmd.hpp.

Referenced by init_args_info().

◆ molFraction_max

unsigned int gengetopt_args_info::molFraction_max

Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file.'s maximum occurreces.

(Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file.'s maximum occurreces

Definition at line 59 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_required2(), and init_args_info().

◆ molFraction_min

unsigned int gengetopt_args_info::molFraction_min

Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file.'s minimum occurreces.

(Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file.'s minimum occurreces

Definition at line 58 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_required2(), and init_args_info().

◆ molFraction_orig

char ** gengetopt_args_info::molFraction_orig

Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file. original value given at command line.

(Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file. original value given at command line.

Definition at line 57 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ molname_arg

char* gengetopt_args_info::molname_arg

molecule name.

Definition at line 116 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ molname_given

unsigned int gengetopt_args_info::molname_given

Whether molname was given.

Definition at line 209 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ molname_help

const char* gengetopt_args_info::molname_help

molecule name help description.

Definition at line 118 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ molname_orig

char* gengetopt_args_info::molname_orig

molecule name original value given at command line.

Definition at line 117 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ momentum_given

unsigned int gengetopt_args_info::momentum_given

Whether momentum was given.

Definition at line 129 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ momentum_help

const char* gengetopt_args_info::momentum_help

Helfand momentum for viscosity help description.

Definition at line 90 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ multipole_given

unsigned int gengetopt_args_info::multipole_given

Whether multipole was given.

Definition at line 249 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ multipole_help

const char* gengetopt_args_info::multipole_help

average multipole moments contained within cutoff spheres as a function of radius help description.

Definition at line 170 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ nanglebins_arg

int gengetopt_args_info::nanglebins_arg

number of bins for cos(angle) (default='50').

Definition at line 68 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ nanglebins_given

unsigned int gengetopt_args_info::nanglebins_given

Whether nanglebins was given.

Definition at line 193 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ nanglebins_help

const char* gengetopt_args_info::nanglebins_help

number of bins for cos(angle) help description.

Definition at line 70 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ nanglebins_orig

char* gengetopt_args_info::nanglebins_orig

number of bins for cos(angle) original value given at command line.

Definition at line 69 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nbins_arg

int gengetopt_args_info::nbins_arg

number of bins (general purpose) (default='100').

Definition at line 54 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ nbins_given

unsigned int gengetopt_args_info::nbins_given

Whether nbins was given.

Definition at line 92 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ nbins_help

const char * gengetopt_args_info::nbins_help

number of bins (general purpose) help description.

Definition at line 56 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ nbins_orig

char * gengetopt_args_info::nbins_orig

number of bins (general purpose) original value given at command line.

Definition at line 55 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nbins_x_arg

int gengetopt_args_info::nbins_x_arg

number of bins in x axis (default='100').

Definition at line 56 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ nbins_x_given

unsigned int gengetopt_args_info::nbins_x_given

Whether nbins_x was given.

Definition at line 189 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ nbins_x_help

const char* gengetopt_args_info::nbins_x_help

number of bins in x axis help description.

Definition at line 58 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ nbins_x_orig

char* gengetopt_args_info::nbins_x_orig

number of bins in x axis original value given at command line.

Definition at line 57 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nbins_y_arg

int gengetopt_args_info::nbins_y_arg

number of bins in y axis (default='100').

Definition at line 59 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ nbins_y_given

unsigned int gengetopt_args_info::nbins_y_given

Whether nbins_y was given.

Definition at line 190 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ nbins_y_help

const char* gengetopt_args_info::nbins_y_help

number of bins in y axis help description.

Definition at line 61 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ nbins_y_orig

char* gengetopt_args_info::nbins_y_orig

number of bins in y axis original value given at command line.

Definition at line 60 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nbins_z_arg

int gengetopt_args_info::nbins_z_arg

number of bins in z axis (default='100').

Definition at line 57 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ nbins_z_given

unsigned int gengetopt_args_info::nbins_z_given

Whether nbins_z was given.

Definition at line 93 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ nbins_z_help

const char * gengetopt_args_info::nbins_z_help

number of bins in z axis help description.

Definition at line 59 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ nbins_z_orig

char * gengetopt_args_info::nbins_z_orig

number of bins in z axis original value given at command line.

Definition at line 58 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nitrile_given

unsigned int gengetopt_args_info::nitrile_given

Whether nitrile was given.

Definition at line 248 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ nitrile_help

const char* gengetopt_args_info::nitrile_help

electrostatic potential to frequency map based on the Cho nitrile fits help description.

Definition at line 169 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ nrbins_arg

int gengetopt_args_info::nrbins_arg

number of radial bins (usually duplicates functionality of nbins) (default='100').

Definition at line 65 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ nrbins_given

unsigned int gengetopt_args_info::nrbins_given

Whether nrbins was given.

Definition at line 192 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ nrbins_help

const char* gengetopt_args_info::nrbins_help

number of radial bins (usually duplicates functionality of nbins) help description.

Definition at line 67 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ nrbins_orig

char* gengetopt_args_info::nrbins_orig

number of radial bins (usually duplicates functionality of nbins) original value given at command line.

Definition at line 66 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nx_arg

int gengetopt_args_info::nx_arg

number of unit cells in x.

Definition at line 48 of file randomBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ nx_given

unsigned int gengetopt_args_info::nx_given

Whether nx was given.

Definition at line 67 of file randomBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_required2().

◆ nx_help

const char * gengetopt_args_info::nx_help

number of unit cells in x help description.

Definition at line 50 of file randomBuilderCmd.hpp.

Referenced by init_args_info().

◆ nx_orig

char * gengetopt_args_info::nx_orig

number of unit cells in x original value given at command line.

Definition at line 49 of file randomBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ ny_arg

int gengetopt_args_info::ny_arg

number of unit cells in y.

Definition at line 51 of file randomBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ ny_given

unsigned int gengetopt_args_info::ny_given

Whether ny was given.

Definition at line 68 of file randomBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_required2().

◆ ny_help

const char * gengetopt_args_info::ny_help

number of unit cells in y help description.

Definition at line 53 of file randomBuilderCmd.hpp.

Referenced by init_args_info().

◆ ny_orig

char * gengetopt_args_info::ny_orig

number of unit cells in y original value given at command line.

Definition at line 52 of file randomBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nz_arg

int gengetopt_args_info::nz_arg

number of unit cells in z.

Definition at line 54 of file randomBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ nz_given

unsigned int gengetopt_args_info::nz_given

Whether nz was given.

Definition at line 69 of file randomBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_required2().

◆ nz_help

const char * gengetopt_args_info::nz_help

number of unit cells in z help description.

Definition at line 56 of file randomBuilderCmd.hpp.

Referenced by init_args_info().

◆ nz_orig

char * gengetopt_args_info::nz_orig

number of unit cells in z original value given at command line.

Definition at line 55 of file randomBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ nzbins_arg

int gengetopt_args_info::nzbins_arg

Number of Z bins (default='100').

Definition at line 57 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ nzbins_given

unsigned int gengetopt_args_info::nzbins_given

Whether nzbins was given.

Definition at line 108 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ nzbins_help

const char* gengetopt_args_info::nzbins_help

Number of Z bins help description.

Definition at line 59 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ nzbins_orig

char* gengetopt_args_info::nzbins_orig

Number of Z bins original value given at command line.

Definition at line 58 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ OHcut_arg

double gengetopt_args_info::OHcut_arg

Oxygen-Hydrogen cutoff radius (angstroms) (default='2.45').

Definition at line 72 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ OHcut_given

unsigned int gengetopt_args_info::OHcut_given

Whether OHcut was given.

Definition at line 113 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ OHcut_help

const char * gengetopt_args_info::OHcut_help

Oxygen-Hydrogen cutoff radius (angstroms) help description.

Definition at line 74 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ OHcut_orig

char * gengetopt_args_info::OHcut_orig

Oxygen-Hydrogen cutoff radius (angstroms) original value given at command line.

Definition at line 73 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ OOcut_arg

double gengetopt_args_info::OOcut_arg

Oxygen-Oxygen cutoff radius (angstroms) (default='3.5').

Definition at line 66 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ OOcut_given

unsigned int gengetopt_args_info::OOcut_given

Whether OOcut was given.

Definition at line 111 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ OOcut_help

const char * gengetopt_args_info::OOcut_help

Oxygen-Oxygen cutoff radius (angstroms) help description.

Definition at line 68 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ OOcut_orig

char * gengetopt_args_info::OOcut_orig

Oxygen-Oxygen cutoff radius (angstroms) original value given at command line.

Definition at line 67 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ order_arg

int gengetopt_args_info::order_arg

Lengendre Polynomial Order.

Definition at line 54 of file DynamicPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ order_given

unsigned int gengetopt_args_info::order_given

Whether order was given.

Definition at line 107 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ order_help

const char* gengetopt_args_info::order_help

Lengendre Polynomial Order help description.

Definition at line 56 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ order_orig

char* gengetopt_args_info::order_orig

Lengendre Polynomial Order original value given at command line.

Definition at line 55 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ originsele_arg

char* gengetopt_args_info::originsele_arg

select origin.

Definition at line 64 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ originsele_given

unsigned int gengetopt_args_info::originsele_given

Whether originsele was given.

Definition at line 103 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ originsele_help

const char* gengetopt_args_info::originsele_help

select origin help description.

Definition at line 66 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ originsele_orig

char* gengetopt_args_info::originsele_orig

select origin original value given at command line.

Definition at line 65 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ output_arg

char * gengetopt_args_info::output_arg

output file name.

use specified output file.

Output file name.

output file prefix (default='hydro').

Definition at line 45 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ output_given

unsigned int gengetopt_args_info::output_given

Whether output was given.

Definition at line 95 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), cmdline_parser_required2(), and main().

◆ output_help

const char * gengetopt_args_info::output_help

output file name help description.

use specified output file help description.

Output file name help description.

output file prefix help description.

Definition at line 47 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ output_orig

char * gengetopt_args_info::output_orig

output file name original value given at command line.

use specified output file original value given at command line.

Output file name original value given at command line.

output file prefix original value given at command line.

Definition at line 46 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ p2_given

unsigned int gengetopt_args_info::p2_given

Whether p2 was given.

Definition at line 230 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ p2_help

const char* gengetopt_args_info::p2_help

p2 order parameter (–sele1 must be specified, –sele2 is optional) help description.

Definition at line 151 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ p_angle_given

unsigned int gengetopt_args_info::p_angle_given

Whether p_angle was given.

Definition at line 235 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ p_angle_help

const char* gengetopt_args_info::p_angle_help

p(cos(theta)) (–sele1 must be specified, –sele2 is optional) help description.

Definition at line 156 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ periodicBox_flag

int gengetopt_args_info::periodicBox_flag

map to the periodic box (default=off).

Definition at line 53 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ periodicBox_given

unsigned int gengetopt_args_info::periodicBox_given

Whether periodicBox was given.

Definition at line 98 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ periodicBox_help

const char* gengetopt_args_info::periodicBox_help

map to the periodic box help description.

Definition at line 54 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ pjcorr_given

unsigned int gengetopt_args_info::pjcorr_given

Whether pjcorr was given.

Definition at line 134 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ pjcorr_help

const char* gengetopt_args_info::pjcorr_help

Momentum - Angular Momentum cross correlation function help description.

Definition at line 95 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ potDiff_given

unsigned int gengetopt_args_info::potDiff_given

Whether potDiff was given.

Definition at line 255 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ potDiff_help

const char* gengetopt_args_info::potDiff_help

potential energy difference when charge on selection is set to zero help description.

Definition at line 176 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ privilegedAxis_arg

enum enum_privilegedAxis gengetopt_args_info::privilegedAxis_arg

which axis is special for spatial analysis (default = z axis) (default='z').

Definition at line 134 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ privilegedAxis_given

unsigned int gengetopt_args_info::privilegedAxis_given

Whether privilegedAxis was given.

Definition at line 215 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ privilegedAxis_help

const char* gengetopt_args_info::privilegedAxis_help

which axis is special for spatial analysis (default = z axis) help description.

Definition at line 136 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ privilegedAxis_orig

char* gengetopt_args_info::privilegedAxis_orig

which axis is special for spatial analysis (default = z axis) original value given at command line.

Definition at line 135 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ r_omega_given

unsigned int gengetopt_args_info::r_omega_given

Whether r_omega was given.

Definition at line 224 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ r_omega_help

const char* gengetopt_args_info::r_omega_help

g(r, cos(omega)) help description.

Definition at line 145 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ r_rcorr_given

unsigned int gengetopt_args_info::r_rcorr_given

Whether r_rcorr was given.

Definition at line 125 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ r_rcorr_help

const char* gengetopt_args_info::r_rcorr_help

Radial msd help description.

Definition at line 86 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ r_theta_given

unsigned int gengetopt_args_info::r_theta_given

Whether r_theta was given.

Definition at line 223 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ r_theta_help

const char* gengetopt_args_info::r_theta_help

g(r, cos(theta)) help description.

Definition at line 144 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ r_theta_omega_given

unsigned int gengetopt_args_info::r_theta_omega_given

Whether r_theta_omega was given.

Definition at line 227 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ r_theta_omega_help

const char* gengetopt_args_info::r_theta_omega_help

g(r, cos(theta), cos(omega)) help description.

Definition at line 148 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ r_z_given

unsigned int gengetopt_args_info::r_z_given

Whether r_z was given.

Definition at line 225 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ r_z_help

const char* gengetopt_args_info::r_z_help

g(r, z) help description.

Definition at line 146 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ radius_arg

double gengetopt_args_info::radius_arg

Nanoparticle radius in Angstroms.

nanoparticle radius.

Nanorod radius in Angstroms.

Definition at line 48 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ radius_given

unsigned int gengetopt_args_info::radius_given

Whether radius was given.

Definition at line 75 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), cmdline_parser_required2(), and main().

◆ radius_help

const char * gengetopt_args_info::radius_help

Nanoparticle radius in Angstroms help description.

nanoparticle radius help description.

Nanorod radius in Angstroms help description.

Definition at line 50 of file nanoparticleBuilderCmd.hpp.

Referenced by init_args_info().

◆ radius_orig

char * gengetopt_args_info::radius_orig

Nanoparticle radius in Angstroms original value given at command line.

nanoparticle radius original value given at command line.

Nanorod radius in Angstroms original value given at command line.

Definition at line 49 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ rcorr_given

unsigned int gengetopt_args_info::rcorr_given

Whether rcorr was given.

Definition at line 115 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ rcorr_help

const char* gengetopt_args_info::rcorr_help

mean squared displacement help description.

Definition at line 76 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ rcorrZ_given

unsigned int gengetopt_args_info::rcorrZ_given

Whether rcorrZ was given.

Definition at line 116 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ rcorrZ_help

const char* gengetopt_args_info::rcorrZ_help

mean squared displacement binned by Z help description.

Definition at line 77 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ rcut_arg

double gengetopt_args_info::rcut_arg

cutoff radius (angstroms).

cutoff radius (rcut).

Definition at line 63 of file DynamicPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ rcut_given

unsigned int gengetopt_args_info::rcut_given

Whether rcut was given.

Definition at line 110 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ rcut_help

const char * gengetopt_args_info::rcut_help

cutoff radius (angstroms) help description.

cutoff radius (rcut) help description.

Definition at line 65 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ rcut_orig

char * gengetopt_args_info::rcut_orig

cutoff radius (angstroms) original value given at command line.

cutoff radius (rcut) original value given at command line.

Definition at line 64 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ referenceZ_arg

double gengetopt_args_info::referenceZ_arg

Reference z-height of solid surface.

Definition at line 66 of file SequentialPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ referenceZ_given

unsigned int gengetopt_args_info::referenceZ_given

Whether referenceZ was given.

Definition at line 96 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ referenceZ_help

const char* gengetopt_args_info::referenceZ_help

Reference z-height of solid surface help description.

Definition at line 68 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ referenceZ_orig

char* gengetopt_args_info::referenceZ_orig

Reference z-height of solid surface original value given at command line.

Definition at line 67 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ refsele_arg

char * gengetopt_args_info::refsele_arg

select reference.

select reference (use and only use with –gxyz).

Definition at line 67 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ refsele_given

unsigned int gengetopt_args_info::refsele_given

Whether refsele was given.

Definition at line 104 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ refsele_help

const char * gengetopt_args_info::refsele_help

select reference help description.

select reference (use and only use with –gxyz) help description.

Definition at line 69 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ refsele_orig

char * gengetopt_args_info::refsele_orig

select reference original value given at command line.

select reference (use and only use with –gxyz) original value given at command line.

Definition at line 68 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ repeatX_arg

int gengetopt_args_info::repeatX_arg

The number of images to repeat in the x direction (default='0').

make the system repeat in the x direction (default='1').

Definition at line 70 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ repeatX_given

unsigned int gengetopt_args_info::repeatX_given

Whether repeatX was given.

Definition at line 105 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ repeatX_help

const char * gengetopt_args_info::repeatX_help

The number of images to repeat in the x direction help description.

make the system repeat in the x direction help description.

Definition at line 72 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ repeatX_orig

char * gengetopt_args_info::repeatX_orig

The number of images to repeat in the x direction original value given at command line.

make the system repeat in the x direction original value given at command line.

Definition at line 71 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ repeatY_arg

int gengetopt_args_info::repeatY_arg

The number of images to repeat in the y direction (default='0').

make the system repeat in the y direction (default='1').

Definition at line 73 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ repeatY_given

unsigned int gengetopt_args_info::repeatY_given

Whether repeatY was given.

Definition at line 106 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ repeatY_help

const char * gengetopt_args_info::repeatY_help

The number of images to repeat in the y direction help description.

make the system repeat in the y direction help description.

Definition at line 75 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ repeatY_orig

char * gengetopt_args_info::repeatY_orig

The number of images to repeat in the y direction original value given at command line.

make the system repeat in the y direction original value given at command line.

Definition at line 74 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ repeatZ_arg

int gengetopt_args_info::repeatZ_arg

The number of images to repeat in the z direction (default='0').

make the system repeat in the z direction (default='1').

Definition at line 76 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ repeatZ_given

unsigned int gengetopt_args_info::repeatZ_given

Whether repeatZ was given.

Definition at line 107 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ repeatZ_help

const char * gengetopt_args_info::repeatZ_help

The number of images to repeat in the z direction help description.

make the system repeat in the z direction help description.

Definition at line 78 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ repeatZ_orig

char * gengetopt_args_info::repeatZ_orig

The number of images to repeat in the z direction original value given at command line.

make the system repeat in the z direction original value given at command line.

Definition at line 77 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ rho_r_given

unsigned int gengetopt_args_info::rho_r_given

Whether rho_r was given.

Definition at line 237 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ rho_r_help

const char* gengetopt_args_info::rho_r_help

rho of R help description.

Definition at line 158 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ rigidbody_flag

int gengetopt_args_info::rigidbody_flag

add a pseudo COM atom to rigidbody (default=off).

Definition at line 57 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ rigidbody_given

unsigned int gengetopt_args_info::rigidbody_given

Whether rigidbody was given.

Definition at line 100 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ rigidbody_help

const char* gengetopt_args_info::rigidbody_help

add a pseudo COM atom to rigidbody help description.

Definition at line 58 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ rnemdr_given

unsigned int gengetopt_args_info::rnemdr_given

Whether rnemdr was given.

Definition at line 246 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ rnemdr_help

const char* gengetopt_args_info::rnemdr_help

shell-resolved RNEMD statistics (temperature, density, angular velocity) help description.

Definition at line 167 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ rnemdrt_given

unsigned int gengetopt_args_info::rnemdrt_given

Whether rnemdrt was given.

Definition at line 247 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ rnemdrt_help

const char* gengetopt_args_info::rnemdrt_help

shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description.

Definition at line 168 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ rnemdz_given

unsigned int gengetopt_args_info::rnemdz_given

Whether rnemdz was given.

Definition at line 245 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ rnemdz_help

const char* gengetopt_args_info::rnemdz_help

slab-resolved RNEMD statistics (temperature, density, velocity) help description.

Definition at line 166 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ rodlength_given

unsigned int gengetopt_args_info::rodlength_given

Whether rodlength was given.

Definition at line 240 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ rodlength_help

const char* gengetopt_args_info::rodlength_help

length of nanorod help description.

Definition at line 161 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ rotatePhi_arg

double gengetopt_args_info::rotatePhi_arg

rotate all coordinates about Euler angle Phi (default='0.0').

Definition at line 66 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ rotatePhi_given

unsigned int gengetopt_args_info::rotatePhi_given

Wether rotatePhi was given.

Definition at line 86 of file omd2omdCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ rotatePhi_help

const char* gengetopt_args_info::rotatePhi_help

rotate all coordinates about Euler angle Phi amount help description.

Definition at line 68 of file omd2omdCmd.hpp.

Referenced by init_args_info().

◆ rotatePhi_orig

char* gengetopt_args_info::rotatePhi_orig

rotate all coordinates about Euler angle Phi value given at command line.

Definition at line 67 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ rotatePsi_arg

double gengetopt_args_info::rotatePsi_arg

rotate all coordinates aboutEuler angle Psi (default='0.0').

Definition at line 72 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ rotatePsi_given

unsigned int gengetopt_args_info::rotatePsi_given

Wether rotatePsi was given.

Definition at line 88 of file omd2omdCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ rotatePsi_help

const char* gengetopt_args_info::rotatePsi_help

rotate all coordinates about Euler angle Psi amount help description.

Definition at line 74 of file omd2omdCmd.hpp.

Referenced by init_args_info().

◆ rotatePsi_orig

char* gengetopt_args_info::rotatePsi_orig

rotate all coordinates aboutEuler angle Psi original value given at command line.

Definition at line 73 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ rotateTheta_arg

double gengetopt_args_info::rotateTheta_arg

rotate all coordinates about Euler angle Theta (default='0.0').

Definition at line 69 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ rotateTheta_given

unsigned int gengetopt_args_info::rotateTheta_given

Wether rotateTheta was given.

Definition at line 87 of file omd2omdCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ rotateTheta_help

const char* gengetopt_args_info::rotateTheta_help

rotate all coordinates about Euler angle Theta amount help description.

Definition at line 71 of file omd2omdCmd.hpp.

Referenced by init_args_info().

◆ rotateTheta_orig

char* gengetopt_args_info::rotateTheta_orig

rotate all coordinates about Euler angle Theta original value given at command line.

Definition at line 70 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ rp2_given

unsigned int gengetopt_args_info::rp2_given

Whether rp2 was given.

Definition at line 231 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ rp2_help

const char* gengetopt_args_info::rp2_help

rp2 order parameter (–sele1 and –sele2 must be specified) help description.

Definition at line 152 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ scd_given

unsigned int gengetopt_args_info::scd_given

Whether scd was given.

Definition at line 232 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ scd_help

const char* gengetopt_args_info::scd_help

scd order parameter (either –sele1, –sele2, –sele3 are specified or –molname, –begin, –end are specified) help description.

Definition at line 153 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ scn_given

unsigned int gengetopt_args_info::scn_given

Whether scn was given.

Definition at line 252 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ scn_help

const char* gengetopt_args_info::scn_help

Secondary Coordination Number Distribution help description.

Definition at line 173 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ sdcorr_given

unsigned int gengetopt_args_info::sdcorr_given

Whether sdcorr was given.

Definition at line 124 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ sdcorr_help

const char* gengetopt_args_info::sdcorr_help

System dipole correlation function help description.

Definition at line 85 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ sele1_arg

char * gengetopt_args_info::sele1_arg

select first stuntdouble set.

select the first stuntdouble set.

Definition at line 48 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ sele1_given

unsigned int gengetopt_args_info::sele1_given

Whether sele1 was given.

Definition at line 105 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ sele1_help

const char * gengetopt_args_info::sele1_help

select first stuntdouble set help description.

select the first stuntdouble set help description.

Definition at line 50 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ sele1_orig

char * gengetopt_args_info::sele1_orig

select first stuntdouble set original value given at command line.

select the first stuntdouble set original value given at command line.

Definition at line 49 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ sele2_arg

char * gengetopt_args_info::sele2_arg

select second stuntdouble set (if sele2 is not set, use script from sele1).

select the second stuntdouble set.

Definition at line 51 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ sele2_given

unsigned int gengetopt_args_info::sele2_given

Whether sele2 was given.

Definition at line 106 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ sele2_help

const char * gengetopt_args_info::sele2_help

select second stuntdouble set (if sele2 is not set, use script from sele1) help description.

select the second stuntdouble set help description.

Definition at line 53 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ sele2_orig

char * gengetopt_args_info::sele2_orig

select second stuntdouble set (if sele2 is not set, use script from sele1) original value given at command line.

select the second stuntdouble set original value given at command line.

Definition at line 52 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ sele3_arg

char* gengetopt_args_info::sele3_arg

select the third stuntdouble set.

Definition at line 101 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ sele3_given

unsigned int gengetopt_args_info::sele3_given

Whether sele3 was given.

Definition at line 204 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ sele3_help

const char* gengetopt_args_info::sele3_help

select the third stuntdouble set help description.

Definition at line 103 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ sele3_orig

char* gengetopt_args_info::sele3_orig

select the third stuntdouble set original value given at command line.

Definition at line 102 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ selecorr_given

unsigned int gengetopt_args_info::selecorr_given

Whether selecorr was given.

Definition at line 114 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ selecorr_help

const char* gengetopt_args_info::selecorr_help

selection correlation function help description.

Definition at line 75 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ selection_arg

char* gengetopt_args_info::selection_arg

general selection syntax.

Definition at line 61 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ selection_given

unsigned int gengetopt_args_info::selection_given

Whether selection was given.

Definition at line 102 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ selection_help

const char* gengetopt_args_info::selection_help

general selection syntax help description.

Definition at line 63 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ selection_orig

char* gengetopt_args_info::selection_orig

general selection syntax original value given at command line.

Definition at line 62 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ seleoffset2_arg

int gengetopt_args_info::seleoffset2_arg

global index offset for a third object (used to define a vector between sites in molecule).

Definition at line 113 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ seleoffset2_given

unsigned int gengetopt_args_info::seleoffset2_given

Whether seleoffset2 was given.

Definition at line 208 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ seleoffset2_help

const char* gengetopt_args_info::seleoffset2_help

global index offset for a third object (used to define a vector between sites in molecule) help description.

Definition at line 115 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ seleoffset2_orig

char* gengetopt_args_info::seleoffset2_orig

global index offset for a third object (used to define a vector between sites in molecule) original value given at command line.

Definition at line 114 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ seleoffset_arg

int gengetopt_args_info::seleoffset_arg

global index offset for a second object (used to define a vector between sites in molecule).

Definition at line 110 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ seleoffset_given

unsigned int gengetopt_args_info::seleoffset_given

Whether seleoffset was given.

Definition at line 207 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ seleoffset_help

const char* gengetopt_args_info::seleoffset_help

global index offset for a second object (used to define a vector between sites in molecule) help description.

Definition at line 112 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ seleoffset_orig

char* gengetopt_args_info::seleoffset_orig

global index offset for a second object (used to define a vector between sites in molecule) original value given at command line.

Definition at line 111 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ sequentialProps_group_counter

int gengetopt_args_info::sequentialProps_group_counter

Counter for group sequentialProps.

Definition at line 108 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_internal(), cmdline_parser_required2(), and reset_group_sequentialProps().

◆ shellRadius_arg

double * gengetopt_args_info::shellRadius_arg

Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file..

Definition at line 51 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), cmdline_parser_release(), and main().

◆ shellRadius_given

unsigned int gengetopt_args_info::shellRadius_given

◆ shellRadius_help

const char * gengetopt_args_info::shellRadius_help

Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file. help description.

Definition at line 55 of file nanoparticleBuilderCmd.hpp.

Referenced by init_args_info().

◆ shellRadius_max

unsigned int gengetopt_args_info::shellRadius_max

Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file.'s maximum occurreces.

Definition at line 54 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_required2(), and init_args_info().

◆ shellRadius_min

unsigned int gengetopt_args_info::shellRadius_min

Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file.'s minimum occurreces.

Definition at line 53 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_required2(), and init_args_info().

◆ shellRadius_orig

char ** gengetopt_args_info::shellRadius_orig

Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file. original value given at command line.

Definition at line 52 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ shells_arg

int gengetopt_args_info::shells_arg

Nanoparticle shells.

Definition at line 45 of file icosahedralBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ shells_given

unsigned int gengetopt_args_info::shells_given

Whether shells was given.

Definition at line 77 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ shells_help

const char* gengetopt_args_info::shells_help

Nanoparticle shells help description.

Definition at line 47 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ shells_orig

char* gengetopt_args_info::shells_orig

Nanoparticle shells original value given at command line.

Definition at line 46 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ slab_density_given

unsigned int gengetopt_args_info::slab_density_given

Whether slab_density was given.

Definition at line 234 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ slab_density_help

const char* gengetopt_args_info::slab_density_help

slab density help description.

Definition at line 155 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ staticProps_group_counter

int gengetopt_args_info::staticProps_group_counter

Counter for group staticProps.

Definition at line 264 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_internal(), cmdline_parser_required2(), and reset_group_staticProps().

◆ step_arg

int gengetopt_args_info::step_arg

process every n frame (default='1').

Definition at line 50 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ step_given

unsigned int gengetopt_args_info::step_given

Whether step was given.

Definition at line 187 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ step_help

const char* gengetopt_args_info::step_help

process every n frame help description.

Definition at line 52 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ step_orig

char* gengetopt_args_info::step_orig

process every n frame original value given at command line.

Definition at line 51 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ stone_given

unsigned int gengetopt_args_info::stone_given

Whether stone was given.

Definition at line 88 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_clusterShape().

◆ stone_help

const char* gengetopt_args_info::stone_help

Create a Curling-stone Decahedral cluster help description.

Definition at line 70 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ stresscorr_given

unsigned int gengetopt_args_info::stresscorr_given

Whether stresscorr was given.

Definition at line 130 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ stresscorr_help

const char* gengetopt_args_info::stresscorr_help

Stress tensor correlation function help description.

Definition at line 91 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ surfDiffusion_given

unsigned int gengetopt_args_info::surfDiffusion_given

Whether surfDiffusion was given.

Definition at line 250 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ surfDiffusion_help

const char* gengetopt_args_info::surfDiffusion_help

X, Y, and R (surface diffusion if Z exposed and bulk immobile) diffusion help description.

Definition at line 171 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ tacorr_given

unsigned int gengetopt_args_info::tacorr_given

Whether tacorr was given.

Definition at line 138 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ tacorr_help

const char* gengetopt_args_info::tacorr_help

Torque auto correlation function help description.

Definition at line 99 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ temperature_arg

double gengetopt_args_info::temperature_arg

temperature (K).

Definition at line 45 of file thermalizerCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ temperature_given

unsigned int gengetopt_args_info::temperature_given

Whether temperature was given.

Definition at line 52 of file thermalizerCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_required2().

◆ temperature_help

const char* gengetopt_args_info::temperature_help

temperature (K) help description.

Definition at line 47 of file thermalizerCmd.hpp.

Referenced by init_args_info().

◆ temperature_orig

char* gengetopt_args_info::temperature_orig

temperature (K) original value given at command line.

Definition at line 46 of file thermalizerCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ tet_hb_given

unsigned int gengetopt_args_info::tet_hb_given

Whether tet_hb was given.

Definition at line 256 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ tet_hb_help

const char* gengetopt_args_info::tet_hb_help

hydrogen bond statistics binned by tetrahedrality of donor and acceptor molecules help description.

Definition at line 177 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ tet_param_dens_given

unsigned int gengetopt_args_info::tet_param_dens_given

Whether tet_param_dens was given.

Definition at line 243 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ tet_param_dens_help

const char* gengetopt_args_info::tet_param_dens_help

spatially-resolved tetrahedrality order parameter Qk(z) help description.

Definition at line 164 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ tet_param_given

unsigned int gengetopt_args_info::tet_param_given

Whether tet_param was given.

Definition at line 241 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ tet_param_help

const char* gengetopt_args_info::tet_param_help

tetrahedrality order parameter (Qk) help description.

Definition at line 162 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ tet_param_xyz_given

unsigned int gengetopt_args_info::tet_param_xyz_given

Whether tet_param_xyz was given.

Definition at line 244 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ tet_param_xyz_help

const char* gengetopt_args_info::tet_param_xyz_help

volume-resolved tetrahedrality order parameter Qk(x,y,z). (voxelSize, rcut, and gaussWidth must be specified) help description.

Definition at line 165 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ tet_param_z_given

unsigned int gengetopt_args_info::tet_param_z_given

Whether tet_param_z was given.

Definition at line 242 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ tet_param_z_help

const char* gengetopt_args_info::tet_param_z_help

spatially-resolved tetrahedrality order parameter Qk(z) help description.

Definition at line 163 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ tfcorr_given

unsigned int gengetopt_args_info::tfcorr_given

Whether tfcorr was given.

Definition at line 137 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ tfcorr_help

const char* gengetopt_args_info::tfcorr_help

Torque - Force correlation function help description.

Definition at line 98 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ theta_omega_given

unsigned int gengetopt_args_info::theta_omega_given

Whether theta_omega was given.

Definition at line 226 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ theta_omega_help

const char* gengetopt_args_info::theta_omega_help

g(cos(theta), cos(omega)) help description.

Definition at line 147 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ thetacorr_given

unsigned int gengetopt_args_info::thetacorr_given

Whether thetacorr was given.

Definition at line 126 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ thetacorr_help

const char* gengetopt_args_info::thetacorr_help

Angular msd help description.

Definition at line 87 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ thetacut_arg

double gengetopt_args_info::thetacut_arg

HOO cutoff angle (degrees) (default='30').

Definition at line 69 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ thetacut_given

unsigned int gengetopt_args_info::thetacut_given

Whether thetacut was given.

Definition at line 112 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ thetacut_help

const char * gengetopt_args_info::thetacut_help

HOO cutoff angle (degrees) help description.

Definition at line 71 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ thetacut_orig

char * gengetopt_args_info::thetacut_orig

HOO cutoff angle (degrees) original value given at command line.

Definition at line 70 of file DynamicPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ threshDens_arg

double gengetopt_args_info::threshDens_arg

Threshold Density in g/cm^3.

Definition at line 72 of file SequentialPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ threshDens_given

unsigned int gengetopt_args_info::threshDens_given

Whether threshDens was given.

Definition at line 98 of file SequentialPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ threshDens_help

const char* gengetopt_args_info::threshDens_help

Threshold Density in g/cm^3 help description.

Definition at line 74 of file SequentialPropsCmd.hpp.

Referenced by init_args_info().

◆ threshDens_orig

char* gengetopt_args_info::threshDens_orig

Threshold Density in g/cm^3 original value given at command line.

Definition at line 73 of file SequentialPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ translateX_arg

double gengetopt_args_info::translateX_arg

translate all x coordinates by some amount (default='0.0').

Definition at line 57 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ translateX_given

unsigned int gengetopt_args_info::translateX_given

Whether translateX was given.

Definition at line 83 of file omd2omdCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ translateX_help

const char* gengetopt_args_info::translateX_help

translate all x coordinates by some amount help description.

Definition at line 59 of file omd2omdCmd.hpp.

Referenced by init_args_info().

◆ translateX_orig

char* gengetopt_args_info::translateX_orig

translate all x coordinates by some amount original value given at command line.

Definition at line 58 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ translateY_arg

double gengetopt_args_info::translateY_arg

translate all y coordinates by some amount (default='0.0').

Definition at line 60 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ translateY_given

unsigned int gengetopt_args_info::translateY_given

Whether translateY was given.

Definition at line 84 of file omd2omdCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ translateY_help

const char* gengetopt_args_info::translateY_help

translate all y coordinates by some amount help description.

Definition at line 62 of file omd2omdCmd.hpp.

Referenced by init_args_info().

◆ translateY_orig

char* gengetopt_args_info::translateY_orig

translate all y coordinates by some amount original value given at command line.

Definition at line 61 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ translateZ_arg

double gengetopt_args_info::translateZ_arg

translate all z coordinates by some amount (default='0.0').

Definition at line 63 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ translateZ_given

unsigned int gengetopt_args_info::translateZ_given

Whether translateZ was given.

Definition at line 85 of file omd2omdCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ translateZ_help

const char* gengetopt_args_info::translateZ_help

translate all z coordinates by some amount help description.

Definition at line 65 of file omd2omdCmd.hpp.

Referenced by init_args_info().

◆ translateZ_orig

char* gengetopt_args_info::translateZ_orig

translate all z coordinates by some amount original value given at command line.

Definition at line 64 of file omd2omdCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ truncatedCube_given

unsigned int gengetopt_args_info::truncatedCube_given

Whether truncatedCube was given.

Definition at line 90 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_clusterShape().

◆ truncatedCube_help

const char* gengetopt_args_info::truncatedCube_help

Create a Truncated Cube (requires lattice) help description.

Definition at line 72 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ truncatedPlanes_arg

int gengetopt_args_info::truncatedPlanes_arg

Number of truncated planes (Curling-stone Decahedra and Truncated Cubes only).

Definition at line 60 of file icosahedralBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ truncatedPlanes_given

unsigned int gengetopt_args_info::truncatedPlanes_given

Whether truncatedPlanes was given.

Definition at line 82 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ truncatedPlanes_help

const char* gengetopt_args_info::truncatedPlanes_help

Number of truncated planes (Curling-stone Decahedra and Truncated Cubes only) help description.

Definition at line 62 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ truncatedPlanes_orig

char* gengetopt_args_info::truncatedPlanes_orig

Number of truncated planes (Curling-stone Decahedra and Truncated Cubes only) original value given at command line.

Definition at line 61 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ twinAtoms_arg

int gengetopt_args_info::twinAtoms_arg

Number of atoms along twin boundary (Decahedron only).

Definition at line 57 of file icosahedralBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ twinAtoms_given

unsigned int gengetopt_args_info::twinAtoms_given

Whether twinAtoms was given.

Definition at line 81 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ twinAtoms_help

const char* gengetopt_args_info::twinAtoms_help

Number of atoms along twin boundary (Decahedron only) help description.

Definition at line 59 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ twinAtoms_orig

char* gengetopt_args_info::twinAtoms_orig

Number of atoms along twin boundary (Decahedron only) original value given at command line.

Definition at line 58 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ twodgofr_given

unsigned int gengetopt_args_info::twodgofr_given

Whether twodgofr was given.

Definition at line 229 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ twodgofr_help

const char* gengetopt_args_info::twodgofr_help

2D g(r) (Slab width –dz must be specified) help description.

Definition at line 150 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ unitCells_arg

int gengetopt_args_info::unitCells_arg

Number of unit cell (Cuboctahedron and Truncated Cube only).

Definition at line 63 of file icosahedralBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ unitCells_given

unsigned int gengetopt_args_info::unitCells_given

Whether unitCells was given.

Definition at line 83 of file icosahedralBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ unitCells_help

const char* gengetopt_args_info::unitCells_help

Number of unit cell (Cuboctahedron and Truncated Cube only) help description.

Definition at line 65 of file icosahedralBuilderCmd.hpp.

Referenced by init_args_info().

◆ unitCells_orig

char* gengetopt_args_info::unitCells_orig

Number of unit cell (Cuboctahedron and Truncated Cube only) original value given at command line.

Definition at line 64 of file icosahedralBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ vacancyInnerRadius_arg

double gengetopt_args_info::vacancyInnerRadius_arg

Radius arround core-shell where vacancies should be located..

Definition at line 64 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ vacancyInnerRadius_given

unsigned int gengetopt_args_info::vacancyInnerRadius_given

Whether vacancyInnerRadius was given.

Definition at line 79 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ vacancyInnerRadius_help

const char * gengetopt_args_info::vacancyInnerRadius_help

Radius arround core-shell where vacancies should be located. help description.

Definition at line 66 of file nanoparticleBuilderCmd.hpp.

Referenced by init_args_info().

◆ vacancyInnerRadius_orig

char * gengetopt_args_info::vacancyInnerRadius_orig

Radius arround core-shell where vacancies should be located. original value given at command line.

Definition at line 65 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ vacancyOuterRadius_arg

double gengetopt_args_info::vacancyOuterRadius_arg

Radius arround core-shell where vacancies should be located..

Definition at line 67 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ vacancyOuterRadius_given

unsigned int gengetopt_args_info::vacancyOuterRadius_given

Whether vacancyOuterRadius was given.

Definition at line 80 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ vacancyOuterRadius_help

const char * gengetopt_args_info::vacancyOuterRadius_help

Radius arround core-shell where vacancies should be located. help description.

Definition at line 69 of file nanoparticleBuilderCmd.hpp.

Referenced by init_args_info().

◆ vacancyOuterRadius_orig

char * gengetopt_args_info::vacancyOuterRadius_orig

Radius arround core-shell where vacancies should be located. original value given at command line.

Definition at line 68 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ vacancyPercent_arg

double gengetopt_args_info::vacancyPercent_arg

Percentage of atoms to remove from within vacancy range.

Definition at line 61 of file nanoparticleBuilderCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ vacancyPercent_given

unsigned int gengetopt_args_info::vacancyPercent_given

Whether vacancyPercent was given.

Definition at line 78 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ vacancyPercent_help

const char * gengetopt_args_info::vacancyPercent_help

Percentage of atoms to remove from within vacancy range help description.

Definition at line 63 of file nanoparticleBuilderCmd.hpp.

Referenced by init_args_info().

◆ vacancyPercent_orig

char * gengetopt_args_info::vacancyPercent_orig

Percentage of atoms to remove from within vacancy range original value given at command line.

Definition at line 62 of file nanoparticleBuilderCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ vcorr_given

unsigned int gengetopt_args_info::vcorr_given

Whether vcorr was given.

Definition at line 117 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ vcorr_help

const char* gengetopt_args_info::vcorr_help

velocity correlation function help description.

Definition at line 78 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ vcorrR_given

unsigned int gengetopt_args_info::vcorrR_given

Whether vcorrR was given.

Definition at line 119 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ vcorrR_help

const char* gengetopt_args_info::vcorrR_help

velocity correlation function projected radially help description.

Definition at line 80 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ vcorrZ_given

unsigned int gengetopt_args_info::vcorrZ_given

Whether vcorrZ was given.

Definition at line 118 of file DynamicPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_correlation_function().

◆ vcorrZ_help

const char* gengetopt_args_info::vcorrZ_help

velocity correlation function along z-axis help description.

Definition at line 79 of file DynamicPropsCmd.hpp.

Referenced by init_args_info().

◆ vectors_flag

int gengetopt_args_info::vectors_flag

Print vectors (dipoles, etc) in xyz file (default=off).

Definition at line 85 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ vectors_given

unsigned int gengetopt_args_info::vectors_given

Whether vectors was given.

Definition at line 111 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ vectors_help

const char* gengetopt_args_info::vectors_help

Print vectors (dipoles, etc) in xyz file help description.

Definition at line 86 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ velocities_flag

int gengetopt_args_info::velocities_flag

Print velocities in xyz file (default=off).

Definition at line 81 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ velocities_given

unsigned int gengetopt_args_info::velocities_given

Whether velocities was given.

Definition at line 109 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ velocities_help

const char* gengetopt_args_info::velocities_help

Print velocities in xyz file help description.

Definition at line 82 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ velocityfield_given

unsigned int gengetopt_args_info::velocityfield_given

Whether velocityfield was given.

Definition at line 260 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), main(), and reset_group_staticProps().

◆ velocityfield_help

const char* gengetopt_args_info::velocityfield_help

computes an average velocity field help description.

Definition at line 181 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ version_given

unsigned int gengetopt_args_info::version_given

Whether version was given.

Definition at line 93 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ version_help

const char * gengetopt_args_info::version_help

Print version and exit help description.

Definition at line 41 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ voxelSize_arg

double gengetopt_args_info::voxelSize_arg

voxel size (angstroms).

Definition at line 128 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ voxelSize_given

unsigned int gengetopt_args_info::voxelSize_given

Whether voxelSize was given.

Definition at line 213 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ voxelSize_help

const char* gengetopt_args_info::voxelSize_help

voxel size (angstroms) help description.

Definition at line 130 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ voxelSize_orig

char* gengetopt_args_info::voxelSize_orig

voxel size (angstroms) original value given at command line.

Definition at line 129 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ water_flag

int gengetopt_args_info::water_flag

skip the the waters (default=off).

Definition at line 51 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), and cmdline_parser_internal().

◆ water_given

unsigned int gengetopt_args_info::water_given

Whether water was given.

Definition at line 97 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ water_help

const char* gengetopt_args_info::water_help

skip the the waters help description.

Definition at line 52 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ watertype_flag

int gengetopt_args_info::watertype_flag

replace the atom type of water model (default=on).

Definition at line 59 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ watertype_given

unsigned int gengetopt_args_info::watertype_given

Whether watertype was given.

Definition at line 101 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ watertype_help

const char* gengetopt_args_info::watertype_help

replace the atom type of water model help description.

Definition at line 60 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ zconstraint_flag

int gengetopt_args_info::zconstraint_flag

replace the atom types of zconstraint molecules (default=off).

Definition at line 55 of file Dump2XYZCmd.hpp.

Referenced by clear_args(), cmdline_parser_internal(), and main().

◆ zconstraint_given

unsigned int gengetopt_args_info::zconstraint_given

Whether zconstraint was given.

Definition at line 99 of file Dump2XYZCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ zconstraint_help

const char* gengetopt_args_info::zconstraint_help

replace the atom types of zconstraint molecules help description.

Definition at line 56 of file Dump2XYZCmd.hpp.

Referenced by init_args_info().

◆ zlength_arg

double gengetopt_args_info::zlength_arg

maximum length (Defaults to 1/2 smallest length of first frame).

Definition at line 89 of file StaticPropsCmd.hpp.

Referenced by cmdline_parser_internal(), and main().

◆ zlength_given

unsigned int gengetopt_args_info::zlength_given

Whether zlength was given.

Definition at line 200 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), cmdline_parser_internal(), and main().

◆ zlength_help

const char* gengetopt_args_info::zlength_help

maximum length (Defaults to 1/2 smallest length of first frame) help description.

Definition at line 91 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ zlength_orig

char* gengetopt_args_info::zlength_orig

maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line.

Definition at line 90 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().

◆ zoffset_arg

double gengetopt_args_info::zoffset_arg

Where to set the zero for the slab_density calculation (default='0').

Definition at line 92 of file StaticPropsCmd.hpp.

Referenced by clear_args(), and cmdline_parser_internal().

◆ zoffset_given

unsigned int gengetopt_args_info::zoffset_given

Whether zoffset was given.

Definition at line 201 of file StaticPropsCmd.hpp.

Referenced by clear_given(), cmdline_parser_dump(), and cmdline_parser_internal().

◆ zoffset_help

const char* gengetopt_args_info::zoffset_help

Where to set the zero for the slab_density calculation help description.

Definition at line 94 of file StaticPropsCmd.hpp.

Referenced by init_args_info().

◆ zoffset_orig

char* gengetopt_args_info::zoffset_orig

Where to set the zero for the slab_density calculation original value given at command line.

Definition at line 93 of file StaticPropsCmd.hpp.

Referenced by clear_args(), cmdline_parser_dump(), cmdline_parser_internal(), and cmdline_parser_release().


The documentation for this struct was generated from the following files: